Geometry & MOs

Info

ID:	149471
PubChem CID:	53789144
Reduced:	SN3O7C21H34 (1)
Stoich.:	AB3C7D21E34 (1)
Weight, g/mol:	383.203134
ΔH_f, kcal/mol:	-157.16
Dipole, Da:	5.05
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.770645
Charge, e:	0

Chem-info

IUPAC name:

N-[4-[3-[2-(3-methylphenyl)piperazin-1-yl]propyl]-3-sulfanylphenyl]acetamide

Drug info:

PubChemData

Smile

CC[N+]1(CCOCC1)NOC(=O)[C@@](C(C)C)(C(C)(C)C)S(=O)(=O)C2=CC=C(C=C2)[N+](=O)[O-]

DOS

IR

Vibrations