Molecule

ID:8991

General Information
Structure
Molecular Formula
C₉H₈F₂O₂
Molecular Mass
186.1554264
Exact Mass
186.04923594
Charge
0
InChI
InChI=1S/C9H8F2O2/c1-5-2-3-6(4-7(12)13)9(11)8(5)10/h2-3H,4H2,1H3,(H,12,13)
InChIKey
XYMLKJRXFGXFCJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1F)F)C
Isomeric Smiles
c1c(c(c(c(c1)CC(=O)O)F)F)C
Calculated Properties
JChem
Acid pKa
3.4961214
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.41441625
LogD (pH = 7.4)
-0.9667207
Log P
2.4098194
Molar Refractivity
42.8396
Polarizability
15.806684
Polar Surface Area
37.3
Rotatable Bonds
2
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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