Geometry & MOs

Info

ID:	174239
PubChem CID:	75744099
Reduced:	ClN2O6C21H21 (1)
Stoich.:	AB2C6D21E21 (1)
Weight, g/mol:	451.133255
ΔH_f, kcal/mol:	-215.31
Dipole, Da:	4.96
IP(EA), eV:	-8.44(-0.65)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-(4-acetyl-3,5-dimethyl-2H-pyrrol-2-yl)-2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]propan-1-one

Drug info:

PubChemData

Smile

CC(C(=O)NC1=CC2=C(C=C1)OCO2)OC(=O)CC(C3=CC=C(C=C3)Cl)NC(=O)C

DOS

IR

Vibrations