Molecule

ID:79908

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-2-8(11)7-5-6(10)3-4-9(7)12/h3-5,10,12H,2H2,1H3
InChIKey
CFQYIIXIHXUPQT-UHFFFAOYSA-N
Canonic Smiles
CCC(=O)c1cc(O)ccc1O
Isomeric Smiles
O=C(c1cc(ccc1O)O)CC
Calculated Properties
JChem
Acid pKa
9.20803
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.274214
LogD (pH = 7.4)
2.2676342
Log P
2.2742984
Molar Refractivity
45.0495
Polarizability
17.12663
Polar Surface Area
57.53
Rotatable Bonds
2
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
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References
Bioactivity
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