Molecule

ID:78348

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
InChIKey
CBOQJANXLMLOSS-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(C=O)ccc1O
Isomeric Smiles
O=Cc1cc(c(cc1)O)OCC
Calculated Properties
JChem
LogD (pH = 7.4)
1.44
LogD (pH = 5.5)
1.58
Log P
1.58
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
7.79
Polar Surface Area
46.53
Polarizability
17.00
Molar Refractivity
45.83
LOG S
-1.30
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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