ISDA: 9ULI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1EPM

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: c1cn(CC2CC2)cn1

InChI: InChI=1S/C7H10N2/c1-2-7(1)5-9-4-3-8-6-9/h3-4,6-7H,1-2,5H2

InChI Key: BSRRKSSFRABLLB-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C8 H11 N3 O

Molecular weight: 165.192

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 1

Rotatable Bonds: 3

Heavy Atoms: 12

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C8H11N3O/c9-8(12)7-3-10-5-11(7)4-6-1-2-6/h3,5-6H,1-2,4H2,(H2,9,12)
InChIKey	InChI	1.06	NSVVWOZEDFHBBO-UHFFFAOYSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)c1cncn1CC2CC2
SMILES	CACTVS	3.385	NC(=O)c1cncn1CC2CC2
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	c1c(n(cn1)CC2CC2)C(=O)N
SMILES	OpenEye OEToolkits	2.0.7	c1c(n(cn1)CC2CC2)C(=O)N