Geometry & MOs

Info

ID:	197428
PubChem CID:	78965647
Reduced:	BrSN3O3H6C12 (1)
Stoich.:	ABC3D3E6F12 (1)
Weight, g/mol:	249.03857
ΔH_f, kcal/mol:	49.52
Dipole, Da:	5.75
IP(EA), eV:	-9.97(-2.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-(4-cyano-2-nitroanilino)-3-oxopropanoic acid

Drug info:

PubChemData

Smile

C1=CC(=C(C=C1C#N)[N+](=O)[O-])NC(=O)C2=CC=C(S2)Br

DOS

IR

Vibrations