Molecule

ID:10735

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-3-4-7(9(10)11)8(5-6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey
SOWDWUPMHVDZGL-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C)ccc1C(=O)O
Isomeric Smiles
c1c(cc(c(c1)C(=O)O)OC)C
Calculated Properties
JChem
Acid pKa
3.9270895
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4069832
LogD (pH = 7.4)
-1.2128063
Log P
1.9865788
Molar Refractivity
44.8186
Polarizability
16.954292
Polar Surface Area
46.53
Rotatable Bonds
2
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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