Geometry & MOs

Info

ID:

299233

PubChem CID:

117682272

Reduced:

O3F4N4C30H34 (1)

Stoich.:

A3B4C4D30E34 (1)

Weight, g/mol:

419.127918

ΔHf, kcal/mol:

-259.71

Dipole, Da:

10.03

IP(EA), eV:

 -9.55(-1.39)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

4-[(3aS,7aS)-3-(5-ethylthiophen-2-yl)-2-oxo-3a,4,5,6,7,7a-hexahydrobenzimidazol-1-yl]-2-(trifluoromethyl)benzonitrile

Drug info:

PubChemData

Smile

CC(CCC(C)(C)C)ONC(=O)C1=C(C=C(C=C1)N2[C@H]3CCCC[C@@H]3N(C2=O)C4=CC(=C(C=C4)C#N)C(F)(F)F)F

DOS

IR

Vibrations