Geometry & MOs

Info

ID:	194277
PubChem CID:	78508780
Reduced:	ClN3O3C19H23 (1)
Stoich.:	AB3C3D19E23 (1)
Weight, g/mol:	287.030898
ΔH_f, kcal/mol:	-71.36
Dipole, Da:	9.11
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.794876
Charge, e:	0

Chem-info

IUPAC name:

2-amino-4-(2-chloro-5-nitroanilino)-4-oxobutanoic acid

Drug info:

PubChemData

Smile

C1=CC=C(C=C1)C[NH2+]CC[NH2+]C(CC(=O)NC2=CC=CC=C2Cl)C(=O)[O-]

DOS

IR

Vibrations