Molecule

ID:98396

General Information
Structure
Molecular Formula
C₈H₆F₂O₃
Molecular Mass
188.1282464
Exact Mass
188.02850049
Charge
0
InChI
InChI=1S/C8H6F2O3/c9-8(10)12-6-2-1-5(4-11)3-7(6)13-8/h1-3,11H,4H2
InChIKey
PJPDSEYHEHGLOH-UHFFFAOYSA-N
Canonic Smiles
OCc1ccc2c(c1)OC(O2)(F)F
Isomeric Smiles
O1c2ccc(cc2OC1(F)F)CO
Calculated Properties
JChem
Acid pKa
14.873365
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.221874
LogD (pH = 7.4)
2.221874
Log P
2.221874
Molar Refractivity
36.7107
Polarizability
14.957292
Polar Surface Area
38.69
Rotatable Bonds
1
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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