Geometry & MOs

Info

ID:	45852
PubChem CID:	10518234
Reduced:	NO2C9H18 (1)
Stoich.:	AB2C9D18 (1)
Weight, g/mol:	299.126991
ΔH_f, kcal/mol:	-61.36
Dipole, Da:	2.39
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.756428
Charge, e:	0

Chem-info

IUPAC name:

4-(8-amino-3-oxo-5,6-dihydrobenzo[h]cinnolin-2-yl)butanoic acid

Drug info:

PubChemData

Smile

C/C=C/C[N+](C)(C)CC(=O)OC

DOS

IR

Vibrations