Geometry & MOs

Info

ID:	46757
PubChem CID:	10527060
Reduced:	N4O7H20C21 (1)
Stoich.:	A4B7C20D21 (1)
Weight, g/mol:	439.991898
ΔH_f, kcal/mol:	-98.97
Dipole, Da:	4.74
IP(EA), eV:	-8.97(-1.71)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl 3-amino-4-cyano-5-[(4-cyano-2-methoxycarbonyl-5-methylsulfonylthiophen-3-yl)amino]thiophene-2-carboxylate

Drug info:

PubChemData

Smile

CC1=C(C(C(=C(N1)C)C(=O)OC)C2=CC(=CC=C2)OCC3=NO[N+](=C3C#N)[O-])C(=O)OC

DOS

IR

Vibrations