ISDA: 8RHY

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1H0V

IUPAC Name: 1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine

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: C8 H7 Cl2 N5

Molecular weight: 244.081

Hydrogen Bond Acceptor: 2

Hydrogen Bond Donor: 4

Rotatable Bonds: 1

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	1-[5,6-bis(chloranyl)-1~{H}-benzimidazol-2-yl]guanidine

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H7Cl2N5/c9-3-1-5-6(2-4(3)10)14-8(13-5)15-7(11)12/h1-2H,(H5,11,12,13,14,15)
InChIKey	InChI	1.06	XEBPUCFKEPJQFT-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1
SMILES	CACTVS	3.385	NC(=N)Nc1[nH]c2cc(Cl)c(Cl)cc2n1
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	[H]/N=C(/N)\Nc1[nH]c2cc(c(cc2n1)Cl)Cl
SMILES	OpenEye OEToolkits	2.0.7	c1c2c(cc(c1Cl)Cl)nc([nH]2)NC(=N)N

Chemical Database Mapping