Molecule

ID:94547

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂O₃
Molecular Mass
200.1389464
Exact Mass
200.02850049
Charge
0
InChI
InChI=1S/C9H6F2O3/c1-5(12)6-2-3-7-8(4-6)14-9(10,11)13-7/h2-4H,1H3
InChIKey
BGHPIIBSWJDRLQ-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1ccc2c(c1)OC(O2)(F)F
Isomeric Smiles
O1c2ccc(cc2OC1(F)F)C(=O)C
Calculated Properties
JChem
Acid pKa
16.012817
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5468712
LogD (pH = 7.4)
2.5468712
Log P
2.5468712
Molar Refractivity
40.2976
Polarizability
16.211586
Polar Surface Area
35.53
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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