Geometry & MOs

Info

ID:	45552
PubChem CID:	10514795
Reduced:	ClNO2C12H24 (1)
Stoich.:	ABC2D12E24 (1)
Weight, g/mol:	250.084124
ΔH_f, kcal/mol:	-171.54
Dipole, Da:	8.86
IP(EA), eV:	-10.16(-0.01)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl 6-methoxy-3-oxo-1,4-dihydroisochromene-4-carboxylate

Drug info:

PubChemData

Smile

CCC[C@H]1CCC[C@@](C1)(CC(=O)O)C[NH3+].[Cl-]

DOS

IR

Vibrations