Geometry & MOs

Info

ID:	64091
PubChem CID:	29196096
Reduced:	N2O4H16C17 (1)
Stoich.:	A2B4C16D17 (1)
Weight, g/mol:	450.137319
ΔH_f, kcal/mol:	-40.87
Dipole, Da:	8.4
IP(EA), eV:	-9.43(-1.35)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

N-[2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]ethyl]-2-methyl-3-nitrobenzamide

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)N2CCC3=CC=CC=C3C2

DOS

IR

Vibrations