Molecule

ID:72968

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-6(10)8-4-3-7(12-2)5-9(8)11/h3-5,11H,1-2H3
InChIKey
UILPJVPSNHJFIK-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(c(c1)O)C(=O)C
Isomeric Smiles
c1(c(cc(cc1)OC)O)C(=O)C
Calculated Properties
JChem
Acid pKa
9.054082
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7195364
LogD (pH = 7.4)
1.7102044
Log P
1.7196567
Molar Refractivity
44.9049
Polarizability
17.196907
Polar Surface Area
46.53
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
References
Bioactivity
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