Molecule

ID:107860

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(6-10)9(8)11/h3-6,11H,2H2,1H3
InChIKey
OFQBYHLLIJGMNP-UHFFFAOYSA-N
Canonic Smiles
CCOc1cccc(c1O)C=O
Isomeric Smiles
CCOc1cccc(C=O)c1O
Calculated Properties
JChem
Acid pKa
8.9226885
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2311568
LogD (pH = 7.4)
2.2185807
Log P
2.2313194
Molar Refractivity
45.8347
Polarizability
17.19961
Polar Surface Area
46.53
Rotatable Bonds
3
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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