Molecule

ID:59902

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-3-4-9-7-12(15)16-11-6-8(2)5-10(14)13(9)11/h5-7,14H,3-4H2,1-2H3
InChIKey
WMSVQPRIONJUIS-UHFFFAOYSA-N
Canonic Smiles
CCCc1cc(=O)oc2c1c(O)cc(c2)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(cc2O)C)CCC
Calculated Properties
JChem
Acid pKa
7.685346
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1789408
LogD (pH = 7.4)
3.0018048
Log P
3.1817477
Molar Refractivity
62.0547
Polarizability
23.59078
Polar Surface Area
46.53
Rotatable Bonds
2
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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