Molecule

ID:97174

General Information
Structure
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-5-3-1-2-4(6(5)10)7(11)8(12)13/h1-3,7,11H,(H,12,13)
InChIKey
LBJOAPZLJUKPRG-UHFFFAOYSA-N
Canonic Smiles
OC(c1cccc(c1F)F)C(=O)O
Isomeric Smiles
Fc1c(cccc1F)C(C(=O)O)O
Calculated Properties
JChem
Acid pKa
2.706868
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.5394186
LogD (pH = 7.4)
-2.3194218
Log P
1.1812395
Molar Refractivity
39.1366
Polarizability
14.79589
Polar Surface Area
57.53
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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