ISDA: 9SUC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQA

IUPAC Name: 6-pyrrol-1-ylpyridine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-n2cccc2)nc1

InChI: InChI=1S/C9H8N2/c1-2-6-10-9(5-1)11-7-3-4-8-11/h1-8H

InChI Key: AWOGYKQLZGNICG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C10 H8 N2 O2

Molecular weight: 188.183

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 14

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	6-pyrrol-1-ylpyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H8N2O2/c13-10(14)8-4-3-5-9(11-8)12-6-1-2-7-12/h1-7H,(H,13,14)
InChIKey	InChI	1.06	WSBDMSCYANSHMQ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccc(n1)n2cccc2
SMILES	CACTVS	3.385	OC(=O)c1cccc(n1)n2cccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2cccc(n2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2cccc(n2)C(=O)O