Geometry & MOs

Info

ID:	420693
PubChem CID:	135114673
Reduced:	O2N5C16H19 (1)
Stoich.:	A2B5C16D19 (1)
Weight, g/mol:	301.204179
ΔH_f, kcal/mol:	2.79
Dipole, Da:	4.72
IP(EA), eV:	-9.01(-0.27)
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]-3-phenylpropan-1-one

Drug info:

PubChemData

Smile

CC1=CC(=NO1)C(=O)N2CCCC3(C2)CCC4=CN=C(N=C34)N

DOS

IR

Vibrations