Molecule

ID:52128

General Information
Structure
MolImage
Molecular Formula
C₉H₁₀O₃
Molecular Mass
166.1739
Exact Mass
166.06299418
Charge
0
InChI
InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12)
InChIKey
CJBDUOMQLFKVQC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCc1ccccc1O
Isomeric Smiles
C(=O)(CCc1c(cccc1)O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-1.27
LogD (pH = 5.5)
0.45
Log P
1.75
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
4.22
Polar Surface Area
57.53
Polarizability
16.77
Molar Refractivity
43.95
LOG S
-0.95
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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