Geometry & MOs

Info

ID:

41234

PubChem CID:

8145506

Reduced:

N4O6H7C10 (1)

Stoich.:

A4B6C7D10 (1)

Weight, g/mol:

280.044384

ΔHf, kcal/mol:

15.44

Dipole, Da:

1.58

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 0.781152

Charge, e:

 0

Chem-info

IUPAC name:

4-(2-cyanoethylamino)-3,5-dinitrobenzoic acid

Drug info:

PubChemData

Smile

C1=C(C=C(C(=C1[N+](=O)[O-])NCCC#N)[N+](=O)[O-])C(=O)[O-]

DOS

IR

Vibrations