Geometry & MOs

Info

ID:

194301

PubChem CID:

78512328

Reduced:

N2O3C17H17 (1)

Stoich.:

A2B3C17D17 (1)

Weight, g/mol:

298.131742

ΔHf, kcal/mol:

33.95

Dipole, Da:

3.43

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.101190

Charge, e:

 0

Chem-info

IUPAC name:

4-nitro-6-[(1-phenylbutylamino)methylidene]cyclohexa-2,4-dien-1-one

Drug info:

PubChemData

Smile

CCCC(C1=CC=CC=C1)N=CC2=C(C=CC(=C2)[N+](=O)[O-])[O-]

DOS

IR

Vibrations