Geometry & MOs

Info

ID:	137711
PubChem CID:	52247682
Reduced:	SO3N4C19H27 (1)
Stoich.:	AB3C4D19E27 (1)
Weight, g/mol:	405.184804
ΔH_f, kcal/mol:	-77.12
Dipole, Da:	8.71
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.033776
Charge, e:	1

Chem-info

IUPAC name:

3-(benzenesulfonylmethyl)-N-[(2S)-2-[(3R)-3-methylpiperidin-1-ium-1-yl]propyl]furan-2-carboxamide

Drug info:

PubChemData

Smile

CC[NH+](CC)[C@@H](CNC(=O)/C=C/C1=CN(C(=O)N(C1=O)C)C)C2=CSC=C2

DOS

IR

Vibrations