Geometry & MOs

Info

ID:	415955
PubChem CID:	135088957
Reduced:	SN2O2C21H26 (1)
Stoich.:	AB2C2D21E26 (1)
Weight, g/mol:	426.231871
ΔH_f, kcal/mol:	-27.09
Dipole, Da:	3.9
IP(EA), eV:	-8.82(-0.42)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(4aR,6R,7aR)-6-[[3-[(3-fluorophenyl)methoxy]-4-methoxyphenyl]methyl-methylamino]-2-methyl-4,4a,5,6,7,7a-hexahydro-1H-cyclopenta[c]pyridin-3-one

Drug info:

PubChemData

Smile

CC1=CC2(CCN(CC2)CC3=CN=C(S3)C4=CC=CC=C4OC)OCC1

DOS

IR

Vibrations