Molecule

ID:52483

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-8-4-2-3-7(5-8)6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
LEGPZHPSIPPYIO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)CC(=O)O
Isomeric Smiles
c1(cc(ccc1)OC)CC(=O)O
Calculated Properties
JChem
Acid pKa
4.1164327
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.05525326
LogD (pH = 7.4)
-1.6352144
Log P
1.4533229
Molar Refractivity
43.8288
Polarizability
17.051495
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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