Molecule

ID:8434

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-3-4-8(10)7(5-6)9(11)12-2/h3-5,10H,1-2H3
InChIKey
JQYUQKRFSSSGJM-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1cc(C)ccc1O
Isomeric Smiles
c1(ccc(c(c1)C(=O)OC)O)C
Calculated Properties
JChem
Acid pKa
10.078391
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8365674
LogD (pH = 7.4)
2.8356757
Log P
2.8365788
Molar Refractivity
45.1054
Polarizability
17.130241
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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