Geometry & MOs

Info

ID:	39880
PubChem CID:	8142673
Reduced:	O2N3C21H28 (1)
Stoich.:	A2B3C21D28 (1)
Weight, g/mol:	372.184265
ΔH_f, kcal/mol:	-22.82
Dipole, Da:	5.06
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.785732
Charge, e:	1

Chem-info

IUPAC name:

[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-methyl-[(4-methylphenyl)methyl]azanium

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[NH+](C)CC(=O)N2CCN(CC2)C3=CC=C(C=C3)O

DOS

IR

Vibrations