Geometry & MOs

Info

ID:	169011
PubChem CID:	75054354
Reduced:	NO2C6H6 (3)
Stoich.:	AB2C6D6 (3)
Weight, g/mol:	451.0379
ΔH_f, kcal/mol:	-146.48
Dipole, Da:	5.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.001788
Charge, e:	0

Chem-info

IUPAC name:

3-ethoxy-3-oxo-2-[4-[[(6-oxocyclohexa-2,4-dien-1-ylidene)methylamino]carbamoyl]pyridin-1-ium-1-yl]propanoic acid;bromide

Drug info:

PubChemData

Smile

CCOC(=O)C(C(=O)O)[N+]1=CC=CC(=C1)C(=O)NNC=C2C=CC=CC2=O

DOS

IR

Vibrations