Molecule
ID:58574
General Information
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6-5-7(9(11)12-2)3-4-8(6)10/h3-5,10H,1-2H3
InChIKey
QBMHMOKIFSCFCX-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c(c1)C)O
Isomeric Smiles
c1c(c(cc(c1)C(=O)OC)C)O
Calculated Properties
JChem
Acid pKa
8.871678
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1863954
LogD (pH = 7.4)
2.1722558
Log P
2.1865788
Molar Refractivity
45.1054
Polarizability
17.129028
Polar Surface Area
46.53
Rotatable Bonds
2
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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