Geometry & MOs

Info

ID:	393761
PubChem CID:	135021646
Reduced:	NO3C16H23 (1)
Stoich.:	AB3C16D23 (1)
Weight, g/mol:	277.167794
ΔH_f, kcal/mol:	-135.66
Dipole, Da:	1.6
IP(EA), eV:	-10.29(0.14)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CCOC(=O)[C@H]1CCC[C@@]2([C@@H]1CCCCCC2=O)C#N

DOS

IR

Vibrations