Molecule

ID:118662

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉ClO₃
Molecular Mass
224.64036
Exact Mass
224.02402183
Charge
0
InChI
InChI=1S/C11H9ClO3/c1-6-2-8(13)11-7(5-12)4-10(14)15-9(11)3-6/h2-4,13H,5H2,1H3
InChIKey
LOAXNQQBFLSZEK-UHFFFAOYSA-N
Canonic Smiles
ClCc1cc(=O)oc2c1c(O)cc(c2)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2O)C)CCl
Calculated Properties
JChem
Acid pKa
7.6265335
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.3632188
LogD (pH = 7.4)
2.1657255
Log P
2.366431
Molar Refractivity
57.6784
Polarizability
21.774563
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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