Molecule

ID:25647

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6H,2H2,1H3,(H,10,11)
InChIKey
DTFQMPQJMDEWKJ-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1)C(=O)O
Isomeric Smiles
C(=O)(c1cc(OCC)ccc1)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.41
LogD (pH = 5.5)
0.17
Log P
1.83
Rotatable Bonds
3
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.84
Polar Surface Area
46.53
Polarizability
17.10
Molar Refractivity
44.53
LOG S
-1.87
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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