Molecule

ID:36091

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₃
Molecular Mass
233.2631
Exact Mass
233.10519335
Charge
0
InChI
InChI=1S/C13H15NO3/c1-3-17-9-4-5-12-11(6-9)10(7-13(15)16)8(2)14-12/h4-6,14H,3,7H2,1-2H3,(H,15,16)
InChIKey
UTQVPTYRFOINMB-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c(CC(=O)O)c([nH]2)C
Isomeric Smiles
[nH]1c(c(CC(=O)O)c2c1ccc(c2)OCC)C
Calculated Properties
JChem
Acid pKa
4.4493194
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.0221909
LogD (pH = 7.4)
-0.7410474
Log P
2.1084542
Molar Refractivity
64.8136
Polarizability
25.83721
Polar Surface Area
62.32
Rotatable Bonds
4
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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