Geometry & MOs

Info

ID:

299229

PubChem CID:

117682241

Reduced:

NOH30C33 (2)

Stoich.:

ABC30D33 (2)

Weight, g/mol:

400.151096

ΔHf, kcal/mol:

98.68

Dipole, Da:

1.38

IP(EA), eV:

 -7.78(-1.1)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCCCC1=C2C(=CC=C1)C3=C(O2)C(=CC=C3)N(C4=CC=C(C=C4)C(C)C)C5=C6C=CC7=C8C6=C(C=CC8=C(C=C7)N(C9=CC=C(C=C9)C(C)C)C1=CC=CC2=C1OC1=C(C=CC=C21)CCCC)C=C5

DOS

IR

Vibrations