Geometry & MOs

Info

ID:	140727
PubChem CID:	52747676
Reduced:	ClN2O3C21H26 (1)
Stoich.:	AB2C3D21E26 (1)
Weight, g/mol:	419.17376
ΔH_f, kcal/mol:	-72.02
Dipole, Da:	3.76
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.755174
Charge, e:	1

Chem-info

IUPAC name:

2-[(2R)-2-[(2-chlorophenyl)methyl]pyrrolidin-1-ium-1-yl]-N-(3,4,5-trimethoxyphenyl)acetamide

Drug info:

PubChemData

Smile

COC1=CC(=C(C=C1)NC(=O)C[NH+]2CCC[C@@H]2CC3=CC=CC=C3Cl)OC

DOS

IR

Vibrations