Geometry & MOs

Info

ID:	415843
PubChem CID:	135088845
Reduced:	O2N5C20H23 (1)
Stoich.:	A2B5C20D23 (1)
Weight, g/mol:	317.199094
ΔH_f, kcal/mol:	-6.63
Dipole, Da:	7.28
IP(EA), eV:	-9.57(-0.78)
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]-2-(3-methoxyphenyl)ethanone

Drug info:

PubChemData

Smile

CC1=C(C(=NN1CCC(=O)NCC2=CC=CC=C2N3C=CN=C3)C)C(=O)C

DOS

IR

Vibrations