ISDA: 15RG

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1PQ6

IUPAC Name: 4-carbamamido-N-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]benzamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NC1CC1)c1ccccc1

InChI: InChI=1S/C10H11NO/c12-10(11-9-6-7-9)8-4-2-1-3-5-8/h1-5,9H,6-7H2,(H,11,12)

InChI Key: IASIJDXUZOLTAH-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C12 H15 N3 O3

Molecular weight: 249.266

Hydrogen Bond Acceptor: 3

Hydrogen Bond Donor: 4

Rotatable Bonds: 4

Heavy Atoms: 18

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	4-carbamamido-N-[(1R,2S)-2-(hydroxymethyl)cyclopropyl]benzamide
OpenEye OEToolkits	3.1.0.0	4-(aminocarbonylamino)-~{N}-[(1~{R},2~{S})-2-(hydroxymethyl)cyclopropyl]benzamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	OCC1CC1NC(=O)c1ccc(NC(N)=O)cc1
InChI	InChI	1.06	InChI=1S/C12H15N3O3/c13-12(18)14-9-3-1-7(2-4-9)11(17)15-10-5-8(10)6-16/h1-4,8,10,16H,5-6H2,(H,15,17)(H3,13,14,18)/t8-,10-/m1/s1
InChIKey	InChI	1.06	PGCLIQDXHSVQJP-PSASIEDQSA-N
SMILES_CANONICAL	CACTVS	3.385	NC(=O)Nc1ccc(cc1)C(=O)N[C@@H]2C[C@@H]2CO
SMILES	CACTVS	3.385	NC(=O)Nc1ccc(cc1)C(=O)N[CH]2C[CH]2CO
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)N[C@@H]2C[C@@H]2CO)NC(=O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1cc(ccc1C(=O)NC2CC2CO)NC(=O)N