Geometry & MOs

Info

ID:	134351
PubChem CID:	51684516
Reduced:	OSN3C23H30 (1)
Stoich.:	ABC3D23E30 (1)
Weight, g/mol:	406.172642
ΔH_f, kcal/mol:	45.89
Dipole, Da:	19.02
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.768668
Charge, e:	0

Chem-info

IUPAC name:

(2R)-N-(1-adamantyl)-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

Drug info:

PubChemData

Smile

CCOC1=CC=CC=C1NC(=S)NC2C[C@H]3CC[C@@H](C2)[NH+]3CC4=CC=CC=C4

DOS

IR

Vibrations