Molecule

ID:98313

General Information
Structure
Molecular Formula
C₉H₇ClF₂O₃
Molecular Mass
236.5998864
Exact Mass
236.0051782
Charge
0
InChI
InChI=1S/C9H7ClF2O3/c10-6-3-1-5(2-4-6)9(11,12)7(13)8(14)15/h1-4,7,13H,(H,14,15)
InChIKey
IGJXGJKGEGKRKI-UHFFFAOYSA-N
Canonic Smiles
OC(C(c1ccc(cc1)Cl)(F)F)C(=O)O
Isomeric Smiles
Clc1ccc(cc1)C(C(O)C(=O)O)(F)F
Calculated Properties
JChem
Acid pKa
3.1345367
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.13801384
LogD (pH = 7.4)
-1.2557591
Log P
2.2005231
Molar Refractivity
48.1766
Polarizability
18.634655
Polar Surface Area
57.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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