Geometry & MOs

Info

ID:	393566
PubChem CID:	135021043
Reduced:	O3C13H14 (1)
Stoich.:	A3B13C14 (1)
Weight, g/mol:	302.13068
ΔH_f, kcal/mol:	-122.0
Dipole, Da:	2.55
IP(EA), eV:	-9.77(-0.64)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

1-[(1S,9S,10S)-10-(2-phenylethynyl)-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-10-yl]ethanone

Drug info:

PubChemData

Smile

CCOC(=O)C1=C(C2=C(CC(=O)C2)C=C1)C

DOS

IR

Vibrations