Geometry & MOs

Info

ID:	147264
PubChem CID:	53786919
Reduced:	NS2O3H15C16 (1)
Stoich.:	AB2C3D15E16 (1)
Weight, g/mol:	410.209324
ΔH_f, kcal/mol:	-20.03
Dipole, Da:	3.37
IP(EA), eV:	-8.37(-1.23)
Spin(S_z, S²):	None, None
Charge, e:	0

Chem-info

IUPAC name:

4-[3-[[(1R,2R,3R,4S)-3-(phenylmethoxymethyl)-7-oxabicyclo[2.2.1]heptan-2-yl]methyl]phenoxy]butanoic acid

Drug info:

PubChemData

Smile

COC1=C(C=C(C=C1)C=CC=CC(=O)N2C=CSC2=S)OC

DOS

IR

Vibrations