Geometry & MOs

Info

ID:	444779
PubChem CID:	135263535
Reduced:	NO3C12H15 (1)
Stoich.:	AB3C12D15 (1)
Weight, g/mol:	247.157229
ΔH_f, kcal/mol:	-29.2
Dipole, Da:	6.84
IP(EA), eV:	-9.62(-1.68)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2S,4aS,8aR)-2-ethyl-4a,8,8-trimethyl-7-oxo-2,3,4,8a-tetrahydrochromene-6-carbonitrile

Drug info:

PubChemData

Smile

C[C@]12C=C(C(=O)C([C@@H]1OCCO2)(C)C)C#N

DOS

IR

Vibrations