Geometry & MOs

Info

ID:	133786
PubChem CID:	51589241
Reduced:	N2O4C22H27 (1)
Stoich.:	A2B4C22D27 (1)
Weight, g/mol:	413.155098
ΔH_f, kcal/mol:	-81.39
Dipole, Da:	5.27
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 1.226653
Charge, e:	0

Chem-info

IUPAC name:

(4R)-4-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-(3-fluorophenyl)pyrrolidin-2-one

Drug info:

PubChemData

Smile

C1COC2=C1C=C(C=C2)[C@@H](CN3CC[NH+](CC3)CC4=CC5=C(C=C4)OCO5)O

DOS

IR

Vibrations