Geometry & MOs

Info

ID:	339266
PubChem CID:	127260645
Reduced:	OSC13H16 (1)
Stoich.:	ABC13D16 (1)
Weight, g/mol:	246.198365
ΔH_f, kcal/mol:	-28.46
Dipole, Da:	3.45
IP(EA), eV:	-8.56(0.15)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

(2E)-2-[(2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl)methylidene]cyclohexan-1-one

Drug info:

PubChemData

Smile

CS[C@@H]1CCC[C@H](C1=O)C2=CC=CC=C2

DOS

IR

Vibrations