Molecule

ID:99829

General Information
Structure
MolImage
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c1-13-5-3-2-4(8(11)12)6(9)7(5)10/h2-3H,1H3,(H,11,12)
InChIKey
OBSJPUVORWCLNA-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1F)F)C(=O)O
Isomeric Smiles
O=C(c1c(c(c(cc1)OC)F)F)O
Calculated Properties
JChem
Acid pKa
3.3173838
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.40778407
LogD (pH = 7.4)
-1.6637993
Log P
1.7585614
Molar Refractivity
40.2102
Polarizability
14.827671
Polar Surface Area
46.53
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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