Molecule

ID:16993

General Information
Structure
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-6-7-2-4-8(5-3-7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
OORFINRYBCDBEN-UHFFFAOYSA-N
Canonic Smiles
COCc1ccc(cc1)C(=O)O
Isomeric Smiles
c1(ccc(cc1)COC)C(=O)O
Calculated Properties
JChem
Acid pKa
4.063074
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.05757816
LogD (pH = 7.4)
-1.6151772
Log P
1.5066055
Molar Refractivity
44.8813
Polarizability
17.036045
Polar Surface Area
46.53
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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