ISDA: 9ULF

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPN

IUPAC Name: 3-(phenylmethyl)imidazole-4-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(Cn2ccnc2)cc1

InChI: InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

InChI Key: KKKDZZRICRFGSD-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C11 H11 N3 O

Molecular weight: 201.225

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 15

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	3-(phenylmethyl)imidazole-4-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C11H11N3O/c12-11(15)10-6-13-8-14(10)7-9-4-2-1-3-5-9/h1-6,8H,7H2,(H2,12,15)
InChIKey	InChI	1.06	DFWACCVSZVPCAY-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cncn1Cc2ccccc2
SMILES	CACTVS	3.385	NC(=O)c1cncn1Cc2ccccc2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cncc2C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1ccc(cc1)Cn2cncc2C(=O)N

Chemical Database Mapping

Database	Reference ID
PubChem	12798416