Molecule

ID:50240

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-9(11)6-7-12-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
InChIKey
BUSOTUQRURCMCM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCOc1ccccc1
Isomeric Smiles
C(=O)(CCOc1ccccc1)O
Calculated Properties
JChem
Acid pKa
4.2149687
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.22604144
LogD (pH = 7.4)
-1.4926451
Log P
1.5305706
Molar Refractivity
43.3052
Polarizability
17.055323
Polar Surface Area
46.53
Rotatable Bonds
4
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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