Molecule

ID:59000

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₂
Molecular Mass
217.2637
Exact Mass
217.11027873
Charge
0
InChI
InChI=1S/C13H15NO2/c1-4-16-13(15)10-6-5-7-11-12(10)8(2)9(3)14-11/h5-7,14H,4H2,1-3H3
InChIKey
VVRLKZYNHIHXGT-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cccc2c1c(C)c([nH]2)C
Isomeric Smiles
c1ccc(c2c1[nH]c(c2C)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
15.656994
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.1452754
LogD (pH = 7.4)
3.1452754
Log P
3.1452754
Molar Refractivity
64.1093
Polarizability
25.340496
Polar Surface Area
42.09
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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