Molecule

ID:96833

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-8(10)13-6-4-2-1-3-5(6)7(11)12/h1-4,8H,(H,11,12)
InChIKey
AGDOJFCUKQMLHD-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccccc1C(=O)O)F
Isomeric Smiles
O(c1c(cccc1)C(=O)O)C(F)F
Calculated Properties
JChem
Acid pKa
3.590104
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.49501303
LogD (pH = 7.4)
-0.9465516
Log P
2.3999157
Molar Refractivity
39.7863
Polarizability
14.889357
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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