ISDA: 28ZK

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1D

IUPAC Name: 2-(4-chloranylphenoxy)pyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccccn2)cc1

InChI: InChI=1S/C11H9NO/c1-2-6-10(7-3-1)13-11-8-4-5-9-12-11/h1-9H

InChI Key: MEAAWTRWNWSLPF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H8 Cl N O3

Molecular weight: 249.650

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 17

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	2-(4-chloranylphenoxy)pyridine-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C12H8ClNO3/c13-8-3-5-9(6-4-8)17-11-10(12(15)16)2-1-7-14-11/h1-7H,(H,15,16)
InChIKey	InChI	1.06	FVAZJGJEENAKRJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccnc1Oc2ccc(Cl)cc2
SMILES	CACTVS	3.385	OC(=O)c1cccnc1Oc2ccc(Cl)cc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)Oc2ccc(cc2)Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1cc(c(nc1)Oc2ccc(cc2)Cl)C(=O)O