ISDA: 7INC

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1COP

IUPAC Name: (1R)-1-(1H-1,3-benzimidazol-2-yl)ethan-1-ol

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 O

Molecular weight: 162.188

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 2

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	(1R)-1-(1H-1,3-benzimidazol-2-yl)ethan-1-ol
OpenEye OEToolkits	3.1.0.0	(1~{R})-1-(1~{H}-benzimidazol-2-yl)ethanol

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	CC(O)c1nc2ccccc2[NH]1
InChI	InChI	1.06	InChI=1S/C9H10N2O/c1-6(12)9-10-7-4-2-3-5-8(7)11-9/h2-6,12H,1H3,(H,10,11)/t6-/m1/s1
InChIKey	InChI	1.06	XZHWEHOSQYNGOL-ZCFIWIBFSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@@H](O)c1[nH]c2ccccc2n1
SMILES	CACTVS	3.385	C[CH](O)c1[nH]c2ccccc2n1
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	C[C@H](c1[nH]c2ccccc2n1)O
SMILES	OpenEye OEToolkits	3.1.0.0	CC(c1[nH]c2ccccc2n1)O

Chemical Database Mapping

Database	Reference ID
PubChem	729393
SureChEMBL	2674618