Molecule

ID:99828

General Information
Structure
MolImage
Molecular Formula
C₉H₈F₂O₃
Molecular Mass
202.1548264
Exact Mass
202.04415056
Charge
0
InChI
InChI=1S/C9H8F2O3/c1-2-14-6-4-3-5(9(12)13)7(10)8(6)11/h3-4H,2H2,1H3,(H,12,13)
InChIKey
KMFHBAZUQFJVKK-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(c(c1F)F)C(=O)O
Isomeric Smiles
O=C(c1c(c(c(cc1)OCC)F)F)O
Calculated Properties
JChem
Acid pKa
3.3136559
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.054518767
LogD (pH = 7.4)
-1.3078033
Log P
2.1153693
Molar Refractivity
44.9588
Polarizability
16.618044
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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