Geometry & MOs

Info

ID:	398896
PubChem CID:	135036122
Reduced:	O9H26C28 (1)
Stoich.:	A9B26C28 (1)
Weight, g/mol:	441.160994
ΔH_f, kcal/mol:	-302.4
Dipole, Da:	2.69
IP(EA), eV:	-10.0(-0.85)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

tert-butyl (3aR,9bS)-2-(4-methylphenyl)sulfonyl-5-oxo-3,3a,4,9b-tetrahydro-1H-benzo[e]isoindole-4-carboxylate

Drug info:

PubChemData

Smile

CO[C@H]1C(C([C@H](C(O1)COC(=O)C2=CC=CC=C2)O)OC(=O)C3=CC=CC=C3)OC(=O)C4=CC=CC=C4

DOS

IR

Vibrations