ISDA: 9SUF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JQC

IUPAC Name: 3-bromanyl-6-pyrrol-1-yl-pyridine-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 H7 Br N2 O2

Molecular weight: 267.079

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-bromanyl-6-pyrrol-1-yl-pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C10H7BrN2O2/c11-7-3-4-8(12-9(7)10(14)15)13-5-1-2-6-13/h1-6H,(H,14,15)
InChIKey	InChI	1.06	HELOHQLPCCTAOB-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1nc(ccc1Br)n2cccc2
SMILES	CACTVS	3.385	OC(=O)c1nc(ccc1Br)n2cccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(n2)C(=O)O)Br
SMILES	OpenEye OEToolkits	2.0.7	c1ccn(c1)c2ccc(c(n2)C(=O)O)Br