Molecule

ID:96984

General Information
Structure
MolImage
Molecular Formula
C₉H₆F₂O₃
Molecular Mass
200.1389464
Exact Mass
200.02850049
Charge
0
InChI
InChI=1S/C9H6F2O3/c1-4(12)7-5(10)2-3-6(11)8(7)9(13)14/h2-3H,1H3,(H,13,14)
InChIKey
IHGWIRJWNPNDTJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(F)ccc(c1C(=O)C)F
Isomeric Smiles
O=C(c1c(c(ccc1F)F)C(=O)C)O
Calculated Properties
JChem
Acid pKa
3.048166
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9446042
LogD (pH = 7.4)
-1.9947075
Log P
1.4738802
Molar Refractivity
44.1498
Polarizability
16.032497
Polar Surface Area
54.37
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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