ISDA: 28ZL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1E

IUPAC Name: 5-azanyl-2-(4-chlorophenyl)sulfanyl-benzoic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Sc2ccccc2)cc1

InChI: InChI=1S/C12H10S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-10H

InChI Key: LTYMSROWYAPPGB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C13 H10 Cl N O2 S

Molecular weight: 279.742

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 2

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	5-azanyl-2-(4-chlorophenyl)sulfanyl-benzoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C13H10ClNO2S/c14-8-1-4-10(5-2-8)18-12-6-3-9(15)7-11(12)13(16)17/h1-7H,15H2,(H,16,17)
InChIKey	InChI	1.06	GHHLFELHBFQGBJ-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Nc1ccc(Sc2ccc(Cl)cc2)c(c1)C(O)=O
SMILES	CACTVS	3.385	Nc1ccc(Sc2ccc(Cl)cc2)c(c1)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1cc(ccc1Sc2ccc(cc2C(=O)O)N)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1cc(ccc1Sc2ccc(cc2C(=O)O)N)Cl