Molecule

ID:34828

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-9(11)7-12-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
GRZHHTYDZVRPIC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COCc1ccccc1
Isomeric Smiles
C(=O)(O)COCc1ccccc1
Calculated Properties
JChem
LogD (pH = 7.4)
-1.82
LogD (pH = 5.5)
-0.17
Log P
1.33
Rotatable Bonds
4
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.01
Polar Surface Area
46.53
Polarizability
16.98
Molar Refractivity
43.71
LOG S
-1.31
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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