Molecule
ID:50290
General Information
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-12-6-7-4-2-3-5-8(7)9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
SZBJAHPVWKIPIU-UHFFFAOYSA-N
Canonic Smiles
COCc1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(COC)cccc1)O
Calculated Properties
JChem
Acid pKa
3.715561
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.27716735
LogD (pH = 7.4)
-1.7925316
Log P
1.5066055
Molar Refractivity
44.8813
Polarizability
17.036524
Polar Surface Area
46.53
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
No Data Available
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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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