Geometry & MOs

Info

ID:	243551
PubChem CID:	99226748
Reduced:	F3N4O5C21H21 (1)
Stoich.:	A3B4C5D21E21 (1)
Weight, g/mol:	416.050064
ΔH_f, kcal/mol:	-237.86
Dipole, Da:	8.19
IP(EA), eV:	-9.29(-1.56)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

3-methylsulfonyl-5-nitro-N-[(S)-phenyl(thiophen-2-yl)methyl]benzamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)[N+](=O)[O-])C(=O)N2CCN(CC2)CC(=O)NC3=CC=CC=C3C(F)(F)F

DOS

IR

Vibrations