Molecule

ID:75386

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClO₂
Molecular Mass
246.68894
Exact Mass
246.04475727
Charge
0
InChI
InChI=1S/C14H11ClO2/c1-9-6-7-13(16)11(8-9)14(17)10-4-2-3-5-12(10)15/h2-8,16H,1H3
InChIKey
BXAARESMPHIJGG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(c(c1)C(=O)c1ccccc1Cl)O
Isomeric Smiles
O=C(c1c(cccc1)Cl)c1cc(ccc1O)C
Calculated Properties
JChem
Acid pKa
8.490028
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.8960586
LogD (pH = 7.4)
4.862803
Log P
4.8964996
Molar Refractivity
68.4604
Polarizability
26.222235
Polar Surface Area
37.3
Rotatable Bonds
2
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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