Molecule

ID:101758

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂O₃
Molecular Mass
216.23258
Exact Mass
216.07864424
Charge
0
InChI
InChI=1S/C13H12O3/c1-8-3-5-10(6-4-8)12-7-11(13(14)15)9(2)16-12/h3-7H,1-2H3,(H,14,15)
InChIKey
WWJLHTFFOPYRMV-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)c1oc(c(c1)C(=O)O)C
Isomeric Smiles
c1(cc(oc1C)c1ccc(cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.127212
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.6634847
LogD (pH = 7.4)
-0.030352544
Log P
3.0512834
Molar Refractivity
61.0322
Polarizability
24.000507
Polar Surface Area
50.44
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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