Molecule

ID:42746

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈ClFO₂
Molecular Mass
250.6528232
Exact Mass
250.0196854
Charge
0
InChI
InChI=1S/C13H8ClFO2/c14-11-6-5-10(7-12(11)15)8-1-3-9(4-2-8)13(16)17/h1-7H,(H,16,17)
InChIKey
LJHSLDSPHPCRFA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)c1ccc(c(c1)F)Cl
Isomeric Smiles
C(=O)(c1ccc(c2cc(c(cc2)Cl)F)cc1)O
Calculated Properties
JChem
Acid pKa
4.062611
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.5753303
LogD (pH = 7.4)
0.90273625
Log P
4.024801
Molar Refractivity
63.4716
Polarizability
25.148926
Polar Surface Area
37.3
Rotatable Bonds
2
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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