Geometry & MOs

Info

ID:	88668
PubChem CID:	49956030
Reduced:	SCl2N2O3C17H21 (1)
Stoich.:	AB2C2D3E17F21 (1)
Weight, g/mol:	363.103094
ΔH_f, kcal/mol:	-60.31
Dipole, Da:	6.08
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.884993
Charge, e:	-1

Chem-info

IUPAC name:

[4-[(3-chlorophenyl)methyl]piperazin-1-yl]-(4-methylphenyl)methanone;chloride

Drug info:

PubChemData

Smile

CC1=CC(=C(C=C1Cl)C)S(=O)(=O)N2CCN(CC2)CC3=CC=CO3.[Cl-]

DOS

IR

Vibrations