ISDA: 31ZI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1KCG

IUPAC Name: 6-(benzimidazol-1-yl)pyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cnc3ccccc32)nc1

InChI: InChI=1S/C12H9N3/c1-2-6-11-10(5-1)14-9-15(11)12-7-3-4-8-13-12/h1-9H

InChI Key: ZTJWSSVLQJKPTJ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H9 N3 O2

Molecular weight: 239.229

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-(benzimidazol-1-yl)pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H9N3O2/c17-13(18)9-5-6-12(14-7-9)16-8-15-10-3-1-2-4-11(10)16/h1-8H,(H,17,18)
InChIKey	InChI	1.06	SNDXUZCJYYFCQP-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1ccc(nc1)n2cnc3ccccc23
SMILES	CACTVS	3.385	OC(=O)c1ccc(nc1)n2cnc3ccccc23
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)ncn2c3ccc(cn3)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc2c(c1)ncn2c3ccc(cn3)C(=O)O