Geometry & MOs

Info

ID:	381521
PubChem CID:	134972284
Reduced:	O3C23H30 (1)
Stoich.:	A3B23C30 (1)
Weight, g/mol:	449.09668
ΔH_f, kcal/mol:	-96.54
Dipole, Da:	3.29
IP(EA), eV:	-9.34(0.28)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 7-(4-methylphenyl)sulfonyl-2-oxo-4,6,8,9-tetrahydro-1H-oxathiino[4,5-g]isoquinoline-8-carboxylate

Drug info:

PubChemData

Smile

C[C@@H](CCCOCC1=CC=CC=C1)C[C@H](C(=O)C)OCC2=CC=CC=C2

DOS

IR

Vibrations