Molecule

ID:53011

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-5-3-7(10)4-6(2)8(5)9(11)12/h3-4,10H,1-2H3,(H,11,12)
InChIKey
FFUMDYCIOSWRLV-UHFFFAOYSA-N
Canonic Smiles
Oc1cc(C)c(c(c1)C)C(=O)O
Isomeric Smiles
c1c(c(c(cc1O)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.142987
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.9813064
LogD (pH = 7.4)
-0.7186507
Log P
2.3541062
Molar Refractivity
45.3775
Polarizability
16.810364
Polar Surface Area
57.53
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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