Geometry & MOs

Info

ID:	393759
PubChem CID:	135021639
Reduced:	SO3H12C16 (1)
Stoich.:	AB3C12D16 (1)
Weight, g/mol:	249.136493
ΔH_f, kcal/mol:	-68.45
Dipole, Da:	2.43
IP(EA), eV:	-8.59(-1.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

ethyl (1S,4aS,8aR)-4a-cyano-5-oxo-1,2,3,4,6,7,8,8a-octahydronaphthalene-1-carboxylate

Drug info:

PubChemData

Smile

COC(=O)C1=C(C2=C(C=CS2)C(=C1)C3=CC=CC=C3)O

DOS

IR

Vibrations