Molecule

ID:38182

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)12-9(3)10-7-8(2)5-6-11(10)14-12/h5-7,14H,4H2,1-3H3
InChIKey
SOBSEOUZZDHRIZ-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1[nH]c2c(c1C)cc(cc2)C
Isomeric Smiles
c1(ccc2c(c1)c(c([nH]2)C(=O)OCC)C)C
Calculated Properties
JChem
Acid pKa
12.713226
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.3791366
LogD (pH = 7.4)
3.379135
Log P
3.3791366
Molar Refractivity
63.8783
Polarizability
25.345736
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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