Molecule

ID:21731

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-12-8-5-3-7(4-6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
SHSGDXCJYVZFTP-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(=O)O
Isomeric Smiles
C(=O)(c1ccc(cc1)OCC)O
Calculated Properties
JChem
Acid pKa
4.3628826
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.66403455
LogD (pH = 7.4)
-1.0863692
Log P
1.8299655
Molar Refractivity
44.526
Polarizability
17.025856
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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