ISDA: 7GQL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: T6R

IUPAC Name: 1-ethyl-1H-benzimidazole

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc2[nH]cnc2c1

InChI: InChI=1S/C7H6N2/c1-2-4-7-6(3-1)8-5-9-7/h1-5H,(H,8,9)

InChI Key: HYZJCKYKOHLVJF-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C9 H10 N2

Molecular weight: 146.189

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 0

Rotatable Bonds: 2

Heavy Atoms: 11

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	1-ethyl-1H-benzimidazole
OpenEye OEToolkits	2.0.7	1-ethylbenzimidazole

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CCn1cnc2ccccc21
InChI	InChI	1.06	InChI=1S/C9H10N2/c1-2-11-7-10-8-5-3-4-6-9(8)11/h3-7H,2H2,1H3
InChIKey	InChI	1.06	WVNMLOGVAVGQIT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	CCn1cnc2ccccc12
SMILES	CACTVS	3.385	CCn1cnc2ccccc12
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CCn1cnc2c1cccc2
SMILES	OpenEye OEToolkits	2.0.7	CCn1cnc2c1cccc2

Chemical Database Mapping

Database	Reference ID
PubChem	485094
SureChEMBL	226221