Molecule

ID:91585

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉ClO₂
Molecular Mass
232.66236
Exact Mass
232.02910721
Charge
0
InChI
InChI=1S/C13H9ClO2/c14-12-7-2-1-6-11(12)9-4-3-5-10(8-9)13(15)16/h1-8H,(H,15,16)
InChIKey
XGEMSZNXYHULJU-UHFFFAOYSA-N
Canonic Smiles
Clc1ccccc1c1cccc(c1)C(=O)O
Isomeric Smiles
Clc1c(cccc1)c1cc(ccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.9914062
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3643646
LogD (pH = 7.4)
0.71812034
Log P
3.8820987
Molar Refractivity
63.2552
Polarizability
25.46698
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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