Geometry & MOs

Info

ID:	7168
PubChem CID:	71449
Reduced:	S2N4O7C14H20 (1)
Stoich.:	A2B4C7D14E20 (1)
Weight, g/mol:	420.077341
ΔH_f, kcal/mol:	-187.55
Dipole, Da:	8.97
IP(EA), eV:	-9.21(-1.5)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-[[(methoxycarbonylamino)-(2-nitro-5-propylsulfanylanilino)methylidene]amino]ethanesulfonic acid

Drug info:

PubChemData

Smile

CCCSC1=CC(=C(C=C1)[N+](=O)[O-])NC(=NCCS(=O)(=O)O)NC(=O)OC

DOS

IR

Vibrations