Geometry & MOs

Info

ID:	165173
PubChem CID:	74511318
Reduced:	N3O4H18C19 (1)
Stoich.:	A3B4C18D19 (1)
Weight, g/mol:	497.106828
ΔH_f, kcal/mol:	-69.54
Dipole, Da:	8.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.078176
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC[N+]1=C2C=CC(=CC2=NC(=O)C1=O)C(=O)NCC3=CC(=CC=C3)OC

DOS

IR

Vibrations