ISDA: 9S3J

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JLJ

IUPAC Name: 4-(4-fluorophenyl)pyridine-2-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(-c2ccncc2)cc1

InChI: InChI=1S/C11H9N/c1-2-4-10(5-3-1)11-6-8-12-9-7-11/h1-9H

InChI Key: JVZRCNQLWOELDU-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 F N O2

Molecular weight: 217.196

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 2

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	4-(4-fluorophenyl)pyridine-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H8FNO2/c13-10-3-1-8(2-4-10)9-5-6-14-11(7-9)12(15)16/h1-7H,(H,15,16)
InChIKey	InChI	1.06	OIGZQCHOUATCFX-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cc(ccn1)c2ccc(F)cc2
SMILES	CACTVS	3.385	OC(=O)c1cc(ccn1)c2ccc(F)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccnc(c2)C(=O)O)F
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1c2ccnc(c2)C(=O)O)F

Chemical Database Mapping