Molecule

ID:98306

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈ClFO₃
Molecular Mass
230.6201232
Exact Mass
230.01460002
Charge
0
InChI
InChI=1S/C10H8ClFO3/c11-7-2-1-6(5-8(7)12)9(13)3-4-10(14)15/h1-2,5H,3-4H2,(H,14,15)
InChIKey
IRQZAGWHZPBKOD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCC(=O)c1ccc(c(c1)F)Cl
Isomeric Smiles
Fc1c(ccc(c1)C(=O)CCC(=O)O)Cl
Calculated Properties
JChem
Acid pKa
3.3626685
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.020724991
LogD (pH = 7.4)
-1.3095502
Log P
2.1025026
Molar Refractivity
52.3753
Polarizability
20.01277
Polar Surface Area
54.37
Rotatable Bonds
4
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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