Molecule

ID:50959

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClO₃
Molecular Mass
248.66176
Exact Mass
248.02402183
Charge
0
InChI
InChI=1S/C13H9ClO3/c14-10-6-7-11(15)12(8-10)17-13(16)9-4-2-1-3-5-9/h1-8,15H
InChIKey
FNWWEVAGJOXBOD-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(c(c1)OC(=O)c1ccccc1)O
Isomeric Smiles
C(=O)(Oc1cc(ccc1O)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
9.671476
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.5851316
LogD (pH = 7.4)
4.5828595
Log P
4.5851607
Molar Refractivity
64.6466
Polarizability
24.962736
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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