CID 178095727

C11H10AlF2NO5+ — CID 178095727

IUPAC—
SMILESCOc1c(F)c(C(=O)O)c([Al+])c(F)c1CC(N)C(=O)O
InChIInChI=1S/C11H10F2NO5.Al/c1-19-9-4(3-7(14)11(17)18)6(12)2-5(8(9)13)10(15)16;/h7H,3,14H2,1H3,(H,15,16)(H,17,18);/q;+1
InChIKeyFMTYPAJBDKZOOC-UHFFFAOYSA-N
MW301.18 g/mol
LogP-0.58
Rot. Bonds5

About CID 178095727

CID 178095727 (PubChem CID 178095727) has the molecular formula C11H10AlF2NO5+ and a molecular weight of 301.18 g/mol.

Molecular Properties

Compound NameCID 178095727
PubChem CID178095727
Molecular FormulaC11H10AlF2NO5+
Molecular Weight301.18 g/mol
Exact Mass301.03
IUPAC Name—
SMILESCOc1c(F)c(C(=O)O)c([Al+])c(F)c1CC(N)C(=O)O
InChIInChI=1S/C11H10F2NO5.Al/c1-19-9-4(3-7(14)11(17)18)6(12)2-5(8(9)13)10(15)16;/h7H,3,14H2,1H3,(H,15,16)(H,17,18);/q;+1
InChIKeyFMTYPAJBDKZOOC-UHFFFAOYSA-N
XLogP-0.58
TPSA109.85 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.18
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3-(2-carbamoyl-5,6-difluoro-4-methoxy-3-methylphenyl)propanoic acid
CID 178095812
2-amino-3-(2-ethoxycarbonyl-4,6-difluoro-5-methoxy-3-methylphenyl)propanoic acid
CID 178095951
[3-(2-amino-2-carboxyethyl)-2-(dimethylcarbamoyl)-4,6-difluoro-5-methoxyphenyl]astatine
CID 178096057
CID 178096014
CID 178096014
(2R)-2-amino-3-(2,3,4,5,6-pentafluorophenyl)propanoic acid
CID 6992999
2-amino-3-(3,5-difluoro-4-methoxyphenyl)propanoic acid
CID 46737478
(2S)-2-amino-3-(2,6-difluoro-3-methoxyphenyl)propanoic acid
CID 93478159
2-amino-3-[2,4-difluoro-6-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-3-methoxy-5-methylphenyl]propanoic acid
CID 178095642
2-amino-3-(5-bromo-2-methoxy-3,4,6-trimethylphenyl)propanoic acid
CID 116928722
2-amino-3-(3-fluoro-2,4,5-trimethoxyphenyl)propanoic acid
CID 117435384
2-amino-3-(2-fluoro-6-hydroxy-3-methoxyphenyl)propanoic acid
CID 84792577
CID 178095806
CID 178095806

Frequently Asked Questions

What is the IUPAC name of CID 178095727?
The IUPAC name of CID 178095727 (CID 178095727) is not available.
What is the SMILES notation for CID 178095727?
The canonical SMILES for CID 178095727 is COc1c(F)c(C(=O)O)c([Al+])c(F)c1CC(N)C(=O)O.
What is the InChIKey of CID 178095727?
The InChIKey is FMTYPAJBDKZOOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2NO5.Al/c1-19-9-4(3-7(14)11(17)18)6(12)2-5(8(9)13)10(15)16;/h7H,3,14H2,1H3,(H,15,16)(H,17,18);/q;+1.
What are the key properties of CID 178095727?
CID 178095727 has a molecular weight of 301.18 g/mol, XLogP of -0.58, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 178095727 is sourced from PubChem (CID 178095727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).