Molecule

ID:110899

General Information
Structure
Molecular Formula
C₉H₉ClO₂
Molecular Mass
184.61956
Exact Mass
184.02910721
Charge
0
InChI
InChI=1S/C9H9ClO2/c1-12-9(11)8(10)7-5-3-2-4-6-7/h2-6,8H,1H3
InChIKey
XOIOYHPJZJLTGK-UHFFFAOYSA-N
Canonic Smiles
COC(=O)C(c1ccccc1)Cl
Isomeric Smiles
COC(=O)C(Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
19.782988
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3963215
LogD (pH = 7.4)
2.3963215
Log P
2.3963215
Molar Refractivity
46.5239
Polarizability
18.45549
Polar Surface Area
26.3
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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