Geometry & MOs

Info

ID:	382907
PubChem CID:	134974340
Reduced:	NO2S2H23C24 (1)
Stoich.:	AB2C2D23E24 (1)
Weight, g/mol:	274.156895
ΔH_f, kcal/mol:	-9.25
Dipole, Da:	2.17
IP(EA), eV:	-8.69(-0.86)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

[(1S,5S,8S)-1,5-dimethyl-6-oxabicyclo[3.2.1]octan-8-yl]methyl benzoate

Drug info:

PubChemData

Smile

CCSC1=C(C(=O)CC(S1)C2=CC=C(C=C2)C)C(C3=NC4=CC=CC=C4C=C3)O

DOS

IR

Vibrations