Geometry & MOs

Info

ID:	135830
PubChem CID:	51941642
Reduced:	SO2N3C20H22 (1)
Stoich.:	AB2C3D20E22 (1)
Weight, g/mol:	379.192963
ΔH_f, kcal/mol:	-23.13
Dipole, Da:	2.98
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.789611
Charge, e:	0

Chem-info

IUPAC name:

N-[(2R)-3-methyl-2-(4-methylpiperidin-1-yl)butyl]-2-(4-nitrophenyl)sulfanylacetamide

Drug info:

PubChemData

Smile

C1CCCN(CC1)C(=O)C2=CC=C(C=C2)CNC(=C3C=CC=NC3=S)[O-]

DOS

IR

Vibrations