Geometry & MOs

Info

ID:	139836
PubChem CID:	52606352
Reduced:	SO2N3C26H30 (1)
Stoich.:	AB2C3D26E30 (1)
Weight, g/mol:	464.254932
ΔH_f, kcal/mol:	-17.1
Dipole, Da:	8.41
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.952866
Charge, e:	1

Chem-info

IUPAC name:

(3R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[[2-[(4-methylpiperidin-1-ium-1-yl)methyl]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide

Drug info:

PubChemData

Smile

CC1CC[NH+](CC1)CC2=CC=CC=C2CNC(=O)C3=CC(=CC=C3)NC(=O)C4=CC=CS4

DOS

IR

Vibrations