ISDA: 7FWQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: P5Z

IUPAC Name: 6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Oc2ccnc3ccccc23)cc1

InChI: InChI=1S/C15H11NO/c1-2-6-12(7-3-1)17-15-10-11-16-14-9-5-4-8-13(14)15/h1-11H

InChI Key: AIMFUVGFEASGBB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C17 H11 Cl2 N O3

Molecular weight: 348.180

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 23

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	6-chloro-4-(2-chlorophenoxy)-2-methylquinoline-3-carboxylic acid
OpenEye OEToolkits	2.0.7	6-chloranyl-4-(2-chloranylphenoxy)-2-methyl-quinoline-3-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccccc1Oc1c2cc(Cl)ccc2nc(C)c1C(=O)O
InChI	InChI	1.06	InChI=1S/C17H11Cl2NO3/c1-9-15(17(21)22)16(23-14-5-3-2-4-12(14)19)11-8-10(18)6-7-13(11)20-9/h2-8H,1H3,(H,21,22)
InChIKey	InChI	1.06	ABPWAZGWFVYLDD-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cc1nc2ccc(Cl)cc2c(Oc3ccccc3Cl)c1C(O)=O
SMILES	CACTVS	3.385	Cc1nc2ccc(Cl)cc2c(Oc3ccccc3Cl)c1C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	Cc1c(c(c2cc(ccc2n1)Cl)Oc3ccccc3Cl)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	Cc1c(c(c2cc(ccc2n1)Cl)Oc3ccccc3Cl)C(=O)O

Chemical Database Mapping

Database	Reference ID
PubChem	168300851