Geometry & MOs

Info

ID:	39876
PubChem CID:	8142648
Reduced:	OSN3C21H26 (1)
Stoich.:	ABC3D21E26 (1)
Weight, g/mol:	429.208613
ΔH_f, kcal/mol:	34.74
Dipole, Da:	3.56
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.776589
Charge, e:	0

Chem-info

IUPAC name:

1-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-2-[methyl-[(4-methylphenyl)methyl]amino]ethanone

Drug info:

PubChemData

Smile

CC1=CC=C(C=C1)C[NH+](C)CC(=O)N(C)[C@@H](C)C2=NC3=CC=CC=C3S2

DOS

IR

Vibrations