Geometry & MOs

Info

ID:

311189

PubChem CID:

126589835

Reduced:

FSO3N4H17C21 (1)

Stoich.:

ABC3D4E17F21 (1)

Weight, g/mol:

588.336336

ΔHf, kcal/mol:

-51.94

Dipole, Da:

8.89

IP(EA), eV:

 -8.47(-0.72)

Spin(Sz, S2):

 None, None

Charge, e:

 0

Chem-info

IUPAC name:

(2S)-2-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-5-[4-[2-(4-fluorophenyl)ethoxy]phenyl]-2,6-dimethylpyridin-3-yl]-2-[(2-methylpropan-2-yl)oxy]acetic acid

Drug info:

PubChemData

Smile

CCN1C=C(N=C1)C2=CC3=NC=CC(=C3S2)OC4=C(C=C(C=C4)NC(=O)CC=O)F

DOS

IR

Vibrations