ISDA: 9Q45

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1CFK

IUPAC Name: 1-benzyl-1H-1,3-benzimidazole-2-sulfonic acid

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2cnc3ccccc32)cc1

InChI: InChI=1S/C14H12N2/c1-2-6-12(7-3-1)10-16-11-15-13-8-4-5-9-14(13)16/h1-9,11H,10H2

InChI Key: MNEIJGDSFRHGMS-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C14 H12 N2 O3 S

Molecular weight: 288.322

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 20

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	1-benzyl-1H-1,3-benzimidazole-2-sulfonic acid
OpenEye OEToolkits	3.1.0.0	1-(phenylmethyl)benzimidazole-2-sulfonic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=S(=O)(O)c1nc2ccccc2n1Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C14H12N2O3S/c17-20(18,19)14-15-12-8-4-5-9-13(12)16(14)10-11-6-2-1-3-7-11/h1-9H,10H2,(H,17,18,19)
InChIKey	InChI	1.06	HGYLMBSADYHHGI-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	O[S](=O)(=O)c1nc2ccccc2n1Cc3ccccc3
SMILES	CACTVS	3.385	O[S](=O)(=O)c1nc2ccccc2n1Cc3ccccc3
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cn2c3ccccc3nc2S(=O)(=O)O
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)Cn2c3ccccc3nc2S(=O)(=O)O

Chemical Database Mapping