Geometry & MOs

Info

ID:	167196
PubChem CID:	74793217
Reduced:	O3N4C26H31 (1)
Stoich.:	A3B4C26D31 (1)
Weight, g/mol:	414.141342
ΔH_f, kcal/mol:	-4.99
Dipole, Da:	8.03
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.158338
Charge, e:	0

Chem-info

IUPAC name:

1-(1,3-benzodioxol-5-ylmethyl)-N-cyclopropyl-4-(4-fluorophenyl)sulfanylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

COC(C1=CC=CC=C1)C(=O)NC2=CC=NN2C3CC[NH+](CC3)CC4=CC5=C(C=C4)OCC5

DOS

IR

Vibrations