ISDA: 28ZO

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1J1G

IUPAC Name: 2-(2-phenylethylsulfanyl)pyridine-3-carboxylic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(CCSc2ccccn2)cc1

InChI: InChI=1S/C13H13NS/c1-2-6-12(7-3-1)9-11-15-13-8-4-5-10-14-13/h1-8,10H,9,11H2

InChI Key: HJGDOSWJFWRUAG-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H13 N O2 S

Molecular weight: 259.324

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 5

Heavy Atoms: 18

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C14H13NO2S/c16-14(17)12-7-4-9-15-13(12)18-10-8-11-5-2-1-3-6-11/h1-7,9H,8,10H2,(H,16,17)
InChIKey	InChI	1.06	UZERZZRWECLIKE-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	OC(=O)c1cccnc1SCCc2ccccc2
SMILES	CACTVS	3.385	OC(=O)c1cccnc1SCCc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2c(cccn2)C(=O)O
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)CCSc2c(cccn2)C(=O)O