Geometry & MOs

Info

ID:

173196

PubChem CID:

75609315

Reduced:

O6N7H22C25 (1)

Stoich.:

A6B7C22D25 (1)

Weight, g/mol:

545.10223

ΔHf, kcal/mol:

14.76

Dipole, Da:

8.12

IP(EA), eV:

 0.0(0.0)

Spin(Sz, S2):

 0.500000, 1.316422

Charge, e:

 0

Chem-info

IUPAC name:

trimethyl-[2-[2-[1-(4-nitroanilino)-1-oxo-3-(3-oxo-2H-quinoxalin-2-yl)propan-2-ylidene]hydrazinyl]-2-oxoethyl]azanium;bromide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)C(=NNC(=O)C[N+]2=CC=CC=C2)CC3C(=O)N=C4C=CC=CC4=N3)[N+](=O)[O-]

DOS

IR

Vibrations