Molecule
ID:7489
General Information
Molecular Formula
C₉H₁₂O₃
Molecular Mass
168.18978
Exact Mass
168.07864424
Charge
0
InChI
InChI=1S/C9H12O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-5,10-11H,2,6H2,1H3
InChIKey
ULCZGZGLABEWDG-UHFFFAOYSA-N
Canonic Smiles
CCOc1cc(CO)ccc1O
Isomeric Smiles
c1cc(cc(c1O)OCC)CO
Calculated Properties
JChem
Acid pKa
9.902108
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.1014503
LogD (pH = 7.4)
1.1001118
Log P
1.1014674
Molar Refractivity
46.0666
Polarizability
17.754793
Polar Surface Area
49.69
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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