Geometry & MOs

Info

ID:	183140
PubChem CID:	76983313
Reduced:	SO4N5C11H14 (1)
Stoich.:	AB4C5D11E14 (1)
Weight, g/mol:	312.043233
ΔH_f, kcal/mol:	-103.7
Dipole, Da:	3.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755187
Charge, e:	0

Chem-info

IUPAC name:

4-[3-(2,4-dichlorophenyl)prop-2-enoyl]-3-methylpiperazin-2-one

Drug info:

PubChemData

Smile

CN1C(=O)C(C=[N+](C1=O)C)S(=O)(=O)NC2=C(C=NC=C2)N

DOS

IR

Vibrations