Geometry & MOs

Info

ID:	436546
PubChem CID:	135205174
Reduced:	F2O3N6C29H30 (1)
Stoich.:	A2B3C6D29E30 (1)
Weight, g/mol:	395.130363
ΔH_f, kcal/mol:	-137.76
Dipole, Da:	3.62
IP(EA), eV:	-8.69(-0.93)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S)-2-[5-(4-methylsulfonylphenyl)-1,3-dihydroisoindole-2-carbonyl]pyrrolidine-1-carbonitrile

Drug info:

PubChemData

Smile

CC(=O)NC1CCN(C1)C2=NNC3=NC=CC(=C32)C4=CC(=C(C=C4)CNC(=O)C5=C(C=C(C=C5)C(C)(C)O)F)F

DOS

IR

Vibrations