Geometry & MOs

Info

ID:	127079
PubChem CID:	50990203
Reduced:	O4C15H20 (1)
Stoich.:	A4B15C20 (1)
Weight, g/mol:	229.146664
ΔH_f, kcal/mol:	-129.5
Dipole, Da:	6.46
IP(EA), eV:	-9.87(-0.46)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-isoindol-5-one

Drug info:

PubChemData

Smile

C/C/1=C/CC[C@@]2([C@@H](O2)[C@@H]3C(C[C@H]1O)C(=C)C(=O)O3)C

DOS

IR

Vibrations