Geometry & MOs

Info

ID:	140294
PubChem CID:	52677946
Reduced:	SN5C21H28 (1)
Stoich.:	AB5C21D28 (1)
Weight, g/mol:	359.152631
ΔH_f, kcal/mol:	95.55
Dipole, Da:	6.58
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.752327
Charge, e:	1

Chem-info

IUPAC name:

N-(5-chloro-2-methoxyphenyl)-2-[(2R)-2-(2-methylphenyl)pyrrolidin-1-ium-1-yl]acetamide

Drug info:

PubChemData

Smile

CC[NH+]1CCN(CC1)[C@@H](C)CNC2=C3C=C(SC3=NC=N2)C4=CC=CC=C4

DOS

IR

Vibrations