Molecule

ID:41856

General Information
Structure
Molecular Formula
C₁₃H₁₃NO₂
Molecular Mass
215.24782
Exact Mass
215.09462866
Charge
0
InChI
InChI=1S/C13H13NO2/c1-10-13(12(15)7-8-14-10)16-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,14,15)
InChIKey
WBKGCSWOAILTET-UHFFFAOYSA-N
Canonic Smiles
O=c1cc[nH]c(c1OCc1ccccc1)C
Isomeric Smiles
c1(c([nH]ccc1=O)C)OCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.37346
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.0661843
LogD (pH = 7.4)
2.0619283
Log P
2.0663006
Molar Refractivity
64.7667
Polarizability
23.902607
Polar Surface Area
38.33
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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