Geometry & MOs

Info

ID:	385758
PubChem CID:	134979913
Reduced:	NOC21H35 (1)
Stoich.:	ABC21D35 (1)
Weight, g/mol:	238.120509
ΔH_f, kcal/mol:	-66.88
Dipole, Da:	3.61
IP(EA), eV:	-8.9(1.04)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

methyl (3S,3aS,7aS)-5-ethyl-3-methyl-1-oxo-3a,4,7,7a-tetrahydro-3H-2-benzofuran-4-carboxylate

Drug info:

PubChemData

Smile

CC(CCC=C(C)C)C[C@H]1CC=CC([C@@H]1C(=O)C)N2CCCC2

DOS

IR

Vibrations