Geometry & MOs

Info

ID:	444833
PubChem CID:	135263675
Reduced:	OC5H6 (3)
Stoich.:	AB5C6 (3)
Weight, g/mol:	247.157229
ΔH_f, kcal/mol:	-106.63
Dipole, Da:	4.83
IP(EA), eV:	-9.38(-0.66)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

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

Drug info:

PubChemData

Smile

CC(C)CC(C)(C1=CC2=CC=CC=C2O1)C(=O)O

DOS

IR

Vibrations