ISDA: 14UZ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DOC

IUPAC Name: 3-(5-chloro-1-methyl-1H-1,3-benzimidazol-2-yl)propanoic acid

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: C11 H11 Cl N2 O2

Molecular weight: 238.670

Hydrogen Bond Acceptor: 4

Hydrogen Bond Donor: 1

Rotatable Bonds: 4

Heavy Atoms: 16

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	3-(5-chloro-1-methyl-1H-1,3-benzimidazol-2-yl)propanoic acid
OpenEye OEToolkits	3.1.0.0	3-(5-chloranyl-1-methyl-benzimidazol-2-yl)propanoic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(O)CCc1nc2cc(Cl)ccc2n1C
InChI	InChI	1.06	InChI=1S/C11H11ClN2O2/c1-14-9-3-2-7(12)6-8(9)13-10(14)4-5-11(15)16/h2-3,6H,4-5H2,1H3,(H,15,16)
InChIKey	InChI	1.06	DCKIVTPNGMSVGF-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	Cn1c(CCC(O)=O)nc2cc(Cl)ccc12
SMILES	CACTVS	3.385	Cn1c(CCC(O)=O)nc2cc(Cl)ccc12
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	Cn1c2ccc(cc2nc1CCC(=O)O)Cl
SMILES	OpenEye OEToolkits	3.1.0.0	Cn1c2ccc(cc2nc1CCC(=O)O)Cl