Geometry & MOs

Info

ID:	167303
PubChem CID:	74807047
Reduced:	ClSN3O3C23H25 (1)
Stoich.:	ABC3D3E23F25 (1)
Weight, g/mol:	454.176465
ΔH_f, kcal/mol:	-66.82
Dipole, Da:	13.67
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.834179
Charge, e:	1

Chem-info

IUPAC name:

N-[2-(3-fluorophenyl)ethyl]-4-(4-fluorophenyl)sulfanyl-1-(pyridin-4-ylmethyl)pyrrolidin-1-ium-2-carboxamide

Drug info:

PubChemData

Smile

CC1CCC[NH+](C1)CC2=NC3=C(C=C2)C(=C(S3)C(=O)OC)NC(=O)C4=CC=CC=C4Cl

DOS

IR

Vibrations