CID 131885764

C14H9KNO7S — CID 131885764

IUPAC—
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[K]
InChIInChI=1S/C14H9NO7S.K/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);
InChIKeyNWEYIKFPAPHUKA-UHFFFAOYSA-N
MW374.39 g/mol
LogP0.32
Rot. Bonds1

About CID 131885764

CID 131885764 (PubChem CID 131885764) has the molecular formula C14H9KNO7S and a molecular weight of 374.39 g/mol.

Molecular Properties

Compound NameCID 131885764
PubChem CID131885764
Molecular FormulaC14H9KNO7S
Molecular Weight374.39 g/mol
Exact Mass373.97
IUPAC Name—
SMILESNc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[K]
InChIInChI=1S/C14H9NO7S.K/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);
InChIKeyNWEYIKFPAPHUKA-UHFFFAOYSA-N
XLogP0.32
TPSA154.99 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

CID 71299271
CID 71299271
2,3-diamino-1,4-dihydroxyanthracene-9,10-dione
CID 15840020
3-amino-2-hydroxy-9,10-dioxoanthracene-1-sulfonic acid
CID 154119724
sodium 12-hydroxy-6,11-dioxotetracene-5-sulfonic acid
CID 54604227
1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonic acid
CID 142779227
1-amino-2,3-dichloro-4-hydroxyanthracene-9,10-dione
CID 7731174
CID 170846965
CID 170846965
1,3-diamino-4-(3-aminophenyl)-9,10-dioxoanthracene-2-sulfonic acid
CID 154090052
4-amino-1,3-dihydroxy-9,10-dioxo-8a,10a-dihydroanthracene-2-sulfonic acid
CID 22503939
CID 174211187
CID 174211187
4-(1,3-dioxoisoindol-2-yl)-1,3-dihydroxy-9,10-dioxoanthracene-2-sulfonate
CID 168517206
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435

Frequently Asked Questions

What is the IUPAC name of CID 131885764?
The IUPAC name of CID 131885764 (CID 131885764) is not available.
What is the SMILES notation for CID 131885764?
The canonical SMILES for CID 131885764 is Nc1c(O)c(S(=O)(=O)O)c(O)c2c1C(=O)c1ccccc1C2=O.[K].
What is the InChIKey of CID 131885764?
The InChIKey is NWEYIKFPAPHUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9NO7S.K/c15-9-7-8(12(18)14(13(9)19)23(20,21)22)11(17)6-4-2-1-3-5(6)10(7)16;/h1-4,18-19H,15H2,(H,20,21,22);.
What are the key properties of CID 131885764?
CID 131885764 has a molecular weight of 374.39 g/mol, XLogP of 0.32, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 131885764 is sourced from PubChem (CID 131885764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).