Molecule

ID:59809

General Information
Structure
Molecular Formula
C₁₁H₉ClO₃
Molecular Mass
224.64036
Exact Mass
224.02402183
Charge
0
InChI
InChI=1S/C11H9ClO3/c1-2-6-3-11(14)15-10-5-9(13)8(12)4-7(6)10/h3-5,13H,2H2,1H3
InChIKey
CCTHGSIZVOYDFZ-UHFFFAOYSA-N
Canonic Smiles
CCc1cc(=O)oc2c1cc(Cl)c(c2)O
Isomeric Smiles
c12c(c(cc(=O)o1)CC)cc(c(c2)O)Cl
Calculated Properties
JChem
Acid pKa
6.236989
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.7553244
LogD (pH = 7.4)
1.6807146
Log P
2.8278022
Molar Refractivity
57.2173
Polarizability
21.907637
Polar Surface Area
46.53
Rotatable Bonds
1
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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