Geometry & MOs

Info

ID:	422729
PubChem CID:	135118309
Reduced:	ClN2O3C20H21 (1)
Stoich.:	AB2C3D20E21 (1)
Weight, g/mol:	384.160456
ΔH_f, kcal/mol:	-80.8
Dipole, Da:	6.22
IP(EA), eV:	-9.2(-0.82)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[3-(4-chlorophenoxy)phenyl]methyl-methylamino]-1,2,4,4a,5,6,7,7a-octahydrocyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

COC1=CC=CC2=C1C3(CCN(CC3)C(=O)C4=CC(=CN=C4)Cl)OCC2

DOS

IR

Vibrations