Geometry & MOs

Info

ID:	45696
PubChem CID:	10516604
Reduced:	ON2H16C18 (1)
Stoich.:	AB2C16D18 (1)
Weight, g/mol:	276.172545
ΔH_f, kcal/mol:	41.72
Dipole, Da:	2.44
IP(EA), eV:	-8.0(-0.55)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(3S)-2-[(7R)-7-hydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]-2,4-dimethylpentan-3-yl] acetate

Drug info:

PubChemData

Smile

COC1=CC(=C2C(=C1)C=CC(=N2)/C=C/C3=CC=CC=C3)N

DOS

IR

Vibrations