Geometry & MOs

Info

ID:

192169

PubChem CID:

78235498

Reduced:

BrN3O3C16H17 (1)

Stoich.:

AB3C3D16E17 (1)

Weight, g/mol:

352.099397

ΔHf, kcal/mol:

-88.85

Dipole, Da:

2.26

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.758362

Charge, e:

 0

Chem-info

IUPAC name:

N-[(2-oxobenzimidazol-5-yl)carbamothioyl]-4-propan-2-ylbenzamide

Drug info:

PubChemData

Smile

CN1C(=O)C2CCC(=O)N(C2=[N+](C1=O)C)CC3=CC=C(C=C3)Br

DOS

IR

Vibrations