Molecule

ID:69802

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3
InChIKey
WJUFSDZVCOTFON-UHFFFAOYSA-N
Canonic Smiles
COc1cc(C=O)ccc1OC
Isomeric Smiles
C(=O)c1cc(c(cc1)OC)OC
Calculated Properties
JChem
LogD (pH = 7.4)
1.37
LogD (pH = 5.5)
1.37
Log P
1.37
Rotatable Bonds
3
H Donor
0
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
-4.60
Polar Surface Area
35.53
Polarizability
16.88
Molar Refractivity
45.57
LOG S
-1.39
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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