Molecule

ID:7125

General Information
Structure
MolImage
Molecular Formula
C₈H₆ClFO₂
Molecular Mass
188.5834432
Exact Mass
188.00403533
Charge
0
InChI
InChI=1S/C8H6ClFO2/c1-4-2-3-5(9)6(7(4)10)8(11)12/h2-3H,1H3,(H,11,12)
InChIKey
HLQCBMOWEQKVBL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c(Cl)ccc(c1F)C
Isomeric Smiles
c1cc(c(c(c1Cl)C(=O)O)F)C
Calculated Properties
JChem
Acid pKa
2.3023744
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.14084272
LogD (pH = 7.4)
-0.6268913
Log P
2.8909967
Molar Refractivity
43.3766
Polarizability
16.140284
Polar Surface Area
37.3
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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