Geometry & MOs

Info

ID:

132729

PubChem CID:

51408355

Reduced:

NOSH4C5 (3)

Stoich.:

ABCD4E5 (3)

Weight, g/mol:

258.136828

ΔHf, kcal/mol:

-22.91

Dipole, Da:

4.16

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.772252

Charge, e:

 0

Chem-info

IUPAC name:

(2Z)-2-[(3aR,7aS)-3-hydroxy-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-ylidene]-1-phenylethanone

Drug info:

PubChemData

Smile

CSC1=CC=CC=C1NC(=O)CSC2=NC3=C(S2)C(=O)C=C(N3)[O-]

DOS

IR

Vibrations