Geometry & MOs

Info

ID:	229282
PubChem CID:	87567326
Reduced:	NSO4C16H24 (1)
Stoich.:	ABC4D16E24 (1)
Weight, g/mol:	521.284082
ΔH_f, kcal/mol:	-140.23
Dipole, Da:	4.77
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.759205
Charge, e:	0

Chem-info

IUPAC name:

(3S)-3-[[3,5-bis(trifluoromethyl)phenyl]methylamino]-1-[(1S,2R,4R)-4-[methyl(propan-2-yl)amino]-2-propylcyclohexyl]pyrrolidin-2-one

Drug info:

PubChemData

Smile

CCC(C)[N+]1(CCCC(=O)C1)OS(=O)(=O)C2=CC=C(C=C2)C

DOS

IR

Vibrations