Molecule

ID:25751

General Information
Structure
Molecular Formula
C₁₂H₁₀O₅
Molecular Mass
234.2048
Exact Mass
234.05282342
Charge
0
InChI
InChI=1S/C12H10O5/c1-2-16-9-5-3-4-7-6-8(11(13)14)12(15)17-10(7)9/h3-6H,2H2,1H3,(H,13,14)
InChIKey
JMFDBVXPWUZBIE-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc2c1oc(=O)c(c2)C(=O)O
Isomeric Smiles
c1(c(=O)oc2c(c1)cccc2OCC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1253822
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.77732044
LogD (pH = 7.4)
-1.8879337
Log P
1.5697393
Molar Refractivity
58.8347
Polarizability
22.48482
Polar Surface Area
72.83
Rotatable Bonds
3
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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