Geometry & MOs

Info

ID:	388392
PubChem CID:	134989030
Reduced:	NO2C9H16 (1)
Stoich.:	AB2C9D16 (1)
Weight, g/mol:	214.135765
ΔH_f, kcal/mol:	-94.38
Dipole, Da:	4.49
IP(EA), eV:	0.0(0.0)
Spin(S_z, S²):	0.500000, 0.760096
Charge, e:	0

Chem-info

IUPAC name:

(1R,6S,8R)-8-methyl-8-phenylbicyclo[4.2.0]octan-7-one

Drug info:

PubChemData

Smile

CC[N+]1=C(CCCC1=O)OCC

DOS

IR

Vibrations