Molecule

ID:6693

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-5-7(9(10)11)3-4-8(6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey
DNMUMZLKDOZMEY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1C)C(=O)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)O)C)OC
Calculated Properties
JChem
Acid pKa
4.3700967
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8273389
LogD (pH = 7.4)
-0.9242939
Log P
1.9865788
Molar Refractivity
44.8186
Polarizability
16.95242
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
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References
Bioactivity
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