Molecule

ID:59810

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄O₃
Molecular Mass
218.24846
Exact Mass
218.09429431
Charge
0
InChI
InChI=1S/C13H14O3/c1-4-9-7(2)10-5-6-11(14)8(3)12(10)16-13(9)15/h5-6,14H,4H2,1-3H3
InChIKey
GNXXGLPSRSIGOY-UHFFFAOYSA-N
Canonic Smiles
CCc1c(=O)oc2c(c1C)ccc(c2C)O
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)O)C)CC
Calculated Properties
JChem
Acid pKa
8.222691
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1319127
LogD (pH = 7.4)
3.072256
Log P
3.1327295
Molar Refractivity
61.8108
Polarizability
23.590557
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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