Molecule

ID:21692

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c1-7-3-2-4-8(5-7)12-6-9(10)11/h2-5H,6H2,1H3,(H,10,11)
InChIKey
VZECTCSEONQIPP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cccc(c1)C
Isomeric Smiles
C(=O)(COc1cc(ccc1)C)O
Calculated Properties
JChem
Acid pKa
3.8708448
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.17317079
LogD (pH = 7.4)
-1.4214305
Log P
1.8069793
Molar Refractivity
43.647
Polarizability
16.980186
Polar Surface Area
46.53
Rotatable Bonds
3
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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