Geometry & MOs

Info

ID:	138575
PubChem CID:	52386399
Reduced:	NSO3H12C14 (1)
Stoich.:	ABC3D12E14 (1)
Weight, g/mol:	359.224263
ΔH_f, kcal/mol:	-10.8
Dipole, Da:	18.23
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.866264
Charge, e:	0

Chem-info

IUPAC name:

3-(azocan-1-yl)-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]propanamide

Drug info:

PubChemData

Smile

C1=CSC(=C1)C(=O)CCNC2=CC=C(C=C2)C(=O)[O-]

DOS

IR

Vibrations