Geometry & MOs

Info

ID:	166087
PubChem CID:	74635658
Reduced:	O4N6C21H23 (1)
Stoich.:	A4B6C21D23 (1)
Weight, g/mol:	419.09512
ΔH_f, kcal/mol:	-59.77
Dipole, Da:	2.99
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.869558
Charge, e:	0

Chem-info

IUPAC name:

3-(2-fluorophenyl)-1-[4-(2-nitrophenyl)sulfonylpiperazin-1-yl]prop-2-en-1-one

Drug info:

PubChemData

Smile

CN1C2=NC=[N+](C2C(=O)N(C1=O)C)CCOC(=O)CCC3=CN(N=C3)C4=CC=CC=C4

DOS

IR

Vibrations