Molecule

ID:19250

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁FO₃
Molecular Mass
198.1909432
Exact Mass
198.06922243
Charge
0
InChI
InChI=1S/C10H11FO3/c1-10(2,9(12)13)14-8-5-3-7(11)4-6-8/h3-6H,1-2H3,(H,12,13)
InChIKey
PXVNKPIQJZZEMO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1)F)(C)C
Isomeric Smiles
C(C(=O)O)(Oc1ccc(F)cc1)(C)C
Calculated Properties
JChem
Acid pKa
3.364274
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.31609374
LogD (pH = 7.4)
-0.973882
Log P
2.43779
Molar Refractivity
48.0294
Polarizability
18.629358
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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