Molecule
ID:25665
General Information
Molecular Formula
C₈H₆ClFO₃
Molecular Mass
204.5828432
Exact Mass
203.99894995
Charge
0
InChI
InChI=1S/C8H6ClFO3/c9-6-3-5(10)1-2-7(6)13-4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
ZCRBVVKRZYTNFM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc(cc1Cl)F
Isomeric Smiles
c1(cc(ccc1OCC(=O)O)F)Cl
Calculated Properties
JChem
Acid pKa
2.7582893
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.6366053
LogD (pH = 7.4)
-1.4568667
Log P
2.0403044
Molar Refractivity
43.627
Polarizability
16.99564
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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