Molecule

ID:19289

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-4-3-5-7(9(10)11)8(6)12-2/h3-5H,1-2H3,(H,10,11)
InChIKey
KISMEIDIHLMTCQ-UHFFFAOYSA-N
Canonic Smiles
COc1c(C)cccc1C(=O)O
Isomeric Smiles
c1(c(c(ccc1)C)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7332509
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.2198977
LogD (pH = 7.4)
-1.3051912
Log P
1.9865788
Molar Refractivity
44.8186
Polarizability
16.955072
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
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Molecule Details
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References
Bioactivity
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