Geometry & MOs

Info

ID:	418090
PubChem CID:	135103500
Reduced:	NOC6H7 (3)
Stoich.:	ABC6D7 (3)
Weight, g/mol:	329.235479
ΔH_f, kcal/mol:	-72.24
Dipole, Da:	12.64
IP(EA), eV:	-9.11(-0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(3aS,7R,7aR)-7-ethyl-7-hydroxy-3,3a,4,5,6,7a-hexahydro-1H-isoindol-2-yl]-5-phenylpentan-1-one

Drug info:

PubChemData

Smile

COC1=CC2=C(C=C1)C3(CCN(CC3)C4=CC(=O)N=CN4)OCC2

DOS

IR

Vibrations