Molecule

ID:25680

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFO₃
Molecular Mass
218.6094232
Exact Mass
218.01460002
Charge
0
InChI
InChI=1S/C9H8ClFO3/c1-5(9(12)13)14-8-3-2-6(11)4-7(8)10/h2-5H,1H3,(H,12,13)
InChIKey
DWFWGWPUJSFRQO-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1ccc(cc1Cl)F)C
Isomeric Smiles
O(c1c(cc(cc1)F)Cl)C(C(=O)O)C
Calculated Properties
JChem
Acid pKa
2.9057903
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.061448514
LogD (pH = 7.4)
-0.8756939
Log P
2.6090686
Molar Refractivity
48.1209
Polarizability
18.799425
Polar Surface Area
46.53
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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