Molecule

ID:9264

General Information
Structure
Molecular Formula
C₉H₅F₃O₄
Molecular Mass
234.1288096
Exact Mass
234.0139933
Charge
0
InChI
InChI=1S/C9H5F3O4/c10-9(11,12)4-1-2-5(7(13)14)6(3-4)8(15)16/h1-3H,(H,13,14)(H,15,16)
InChIKey
VNLYHYHJIXGBFX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(ccc1C(=O)O)C(F)(F)F
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)C(=O)O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
2.8408246
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.79151577
LogD (pH = 7.4)
-3.315819
Log P
2.16626
Molar Refractivity
46.5441
Polarizability
16.601843
Polar Surface Area
74.6
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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