acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide

C164H277BrFN15O17 — CID 160729119

IUPACacetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide
SMILESBr.C.C.C.C.C.C.C.CC(=O)O.CC(=O)O.NC1C[C@H]2CCCC[C@@H](C1)C2.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.NO.Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O.O/N=C1/C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C=C2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1.O=O.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C24H35N3O2.C24H37N3.C18H30N2O.C18H32N2.C18H29NO.C15H19NO.C10H19N.C10H16O.C10H14O.C6H4FNO2.2C2H4O2.7CH4.BrH.H3NO.O2.H2O/c28-27(29)24-11-4-3-10-23(24)25-19-15-20-8-5-9-21(16-19)26(20)22-13-17-6-1-2-7-18(12-17)14-22;25-23-10-3-4-11-24(23)26-19-15-20-8-5-9-21(16-19)27(20)22-13-17-6-1-2-7-18(12-17)14-22;21-19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;20-18-11-15-6-3-7-16(12-18)19(15)17-9-13-4-1-2-5-14(8-13)10-17;17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;3*11-10-6-8-3-1-2-4-9(5-8)7-10;7-5-3-1-2-4-6(5)8(9)10;2*1-2(3)4;;;;;;;;;2*1-2;/h3-4,10-11,17-22,25H,1-2,5-9,12-16H2;3-4,10-11,17-22,26H,1-2,5-9,12-16,25H2;13-14,16-18,21H,1-12H2;13-18H,1-12,19H2;13-17H,1-12H2;1-3,5-6,13-14H,4,7-11H2;8-10H,1-7,11H2;8-9H,1-7H2;6,9H,1-5,7H2;1-4H;2*1H3,(H,3,4);7*1H4;1H;2H,1H2;;1H2/b;;19-15-;;;;;;;;;;;;;;;;;;;;/t2*17-,18+,19?,20-,21+,22?;13-,14+,16-,17+,18?;13-,14+,15?,16-,17+,18?;13-,14+,15-,16+,17?;13-,14+;8-,9+,10?;8-,9+;9-;;;;;;;;;;;;;;/m..1.....1............../s1
InChIKeyGPKNNFFGWMJBSH-RCUKXQSBSA-N
MW2830.01 g/mol
LogP38.60
Rot. Bonds13

About acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide

acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide (PubChem CID 160729119) has the molecular formula C164H277BrFN15O17 and a molecular weight of 2830.01 g/mol. Its IUPAC name is acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide.

Molecular Properties

Compound Nameacetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide
PubChem CID160729119
Molecular FormulaC164H277BrFN15O17
Molecular Weight2830.01 g/mol
Exact Mass2827.04
IUPAC Nameacetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide
SMILESBr.C.C.C.C.C.C.C.CC(=O)O.CC(=O)O.NC1C[C@H]2CCCC[C@@H](C1)C2.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.NO.Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O.O/N=C1/C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C=C2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1.O=O.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2
InChIInChI=1S/C24H35N3O2.C24H37N3.C18H30N2O.C18H32N2.C18H29NO.C15H19NO.C10H19N.C10H16O.C10H14O.C6H4FNO2.2C2H4O2.7CH4.BrH.H3NO.O2.H2O/c28-27(29)24-11-4-3-10-23(24)25-19-15-20-8-5-9-21(16-19)26(20)22-13-17-6-1-2-7-18(12-17)14-22;25-23-10-3-4-11-24(23)26-19-15-20-8-5-9-21(16-19)27(20)22-13-17-6-1-2-7-18(12-17)14-22;21-19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;20-18-11-15-6-3-7-16(12-18)19(15)17-9-13-4-1-2-5-14(8-13)10-17;17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;3*11-10-6-8-3-1-2-4-9(5-8)7-10;7-5-3-1-2-4-6(5)8(9)10;2*1-2(3)4;;;;;;;;;2*1-2;/h3-4,10-11,17-22,25H,1-2,5-9,12-16H2;3-4,10-11,17-22,26H,1-2,5-9,12-16,25H2;13-14,16-18,21H,1-12H2;13-18H,1-12,19H2;13-17H,1-12H2;1-3,5-6,13-14H,4,7-11H2;8-10H,1-7,11H2;8-9H,1-7H2;6,9H,1-5,7H2;1-4H;2*1H3,(H,3,4);7*1H4;1H;2H,1H2;;1H2/b;;19-15-;;;;;;;;;;;;;;;;;;;;/t2*17-,18+,19?,20-,21+,22?;13-,14+,16-,17+,18?;13-,14+,15?,16-,17+,18?;13-,14+,15-,16+,17?;13-,14+;8-,9+,10?;8-,9+;9-;;;;;;;;;;;;;;/m..1.....1............../s1
InChIKeyGPKNNFFGWMJBSH-RCUKXQSBSA-N
XLogP38.60
TPSA495.20 Ų
H-Bond Donors10
H-Bond Acceptors27
Rotatable Bonds13
Heavy Atoms198
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002830.01
LogP ≤ 538.60
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide?
The IUPAC name of acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide (CID 160729119) is acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide.
What is the SMILES notation for acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide?
The canonical SMILES for acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide is Br.C.C.C.C.C.C.C.CC(=O)O.CC(=O)O.NC1C[C@H]2CCCC[C@@H](C1)C2.NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.NO.Nc1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O.O/N=C1/C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C=C2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.O=C1C[C@H]2CCC[C@@H](C1)N2Cc1ccccc1.O=O.O=[N+]([O-])c1ccccc1F.O=[N+]([O-])c1ccccc1NC1C[C@H]2CCC[C@@H](C1)N2C1C[C@H]2CCCC[C@@H](C1)C2.
What is the InChIKey of acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide?
The InChIKey is GPKNNFFGWMJBSH-RCUKXQSBSA-N. The full InChI is InChI=1S/C24H35N3O2.C24H37N3.C18H30N2O.C18H32N2.C18H29NO.C15H19NO.C10H19N.C10H16O.C10H14O.C6H4FNO2.2C2H4O2.7CH4.BrH.H3NO.O2.H2O/c28-27(29)24-11-4-3-10-23(24)25-19-15-20-8-5-9-21(16-19)26(20)22-13-17-6-1-2-7-18(12-17)14-22;25-23-10-3-4-11-24(23)26-19-15-20-8-5-9-21(16-19)27(20)22-13-17-6-1-2-7-18(12-17)14-22;21-19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;19-15-11-16-6-3-7-17(12-15)20(16)18-9-13-4-1-2-5-14(8-13)10-18;20-18-11-15-6-3-7-16(12-18)19(15)17-9-13-4-1-2-5-14(8-13)10-17;17-15-9-13-7-4-8-14(10-15)16(13)11-12-5-2-1-3-6-12;3*11-10-6-8-3-1-2-4-9(5-8)7-10;7-5-3-1-2-4-6(5)8(9)10;2*1-2(3)4;;;;;;;;;2*1-2;/h3-4,10-11,17-22,25H,1-2,5-9,12-16H2;3-4,10-11,17-22,26H,1-2,5-9,12-16,25H2;13-14,16-18,21H,1-12H2;13-18H,1-12,19H2;13-17H,1-12H2;1-3,5-6,13-14H,4,7-11H2;8-10H,1-7,11H2;8-9H,1-7H2;6,9H,1-5,7H2;1-4H;2*1H3,(H,3,4);7*1H4;1H;2H,1H2;;1H2/b;;19-15-;;;;;;;;;;;;;;;;;;;;/t2*17-,18+,19?,20-,21+,22?;13-,14+,16-,17+,18?;13-,14+,15?,16-,17+,18?;13-,14+,15-,16+,17?;13-,14+;8-,9+,10?;8-,9+;9-;;;;;;;;;;;;;;/m..1.....1............../s1.
What are the key properties of acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide?
acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide has a molecular weight of 2830.01 g/mol, XLogP of 38.60, 13 rotatable bonds, 10 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-one;(1S,6R)-bicyclo[4.3.1]decan-8-amine;(1S,6R)-bicyclo[4.3.1]decan-8-one;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-amine;(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-one;2-N-[(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-yl]benzene-1,2-diamine;N-[(1S,5R)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-9-azabicyclo[3.3.1]nonan-3-ylidene]hydroxylamine;(1R,5S)-9-[(1S,6R)-8-bicyclo[4.3.1]decanyl]-N-(2-nitrophenyl)-9-azabicyclo[3.3.1]nonan-3-amine;(6R)-bicyclo[4.3.1]dec-1(9)-en-8-one;1-fluoro-2-nitrobenzene;hydroxylamine;methane;molecular oxygen;hydrate;hydrobromide is sourced from PubChem (CID 160729119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).