Geometry & MOs

Info

ID:	169013
PubChem CID:	75054356
Reduced:	NO2C6H6 (3)
Stoich.:	AB2C6D6 (3)
Weight, g/mol:	469.00401
ΔH_f, kcal/mol:	-148.51
Dipole, Da:	6.3
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.919006
Charge, e:	0

Chem-info

IUPAC name:

2-[4-[[(2-chlorophenyl)methylideneamino]carbamoyl]pyridin-1-ium-1-yl]-3-ethoxy-3-oxopropanoic acid;bromide

Drug info:

PubChemData

Smile

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

DOS

IR

Vibrations