Molecule

ID:120025

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₂
Molecular Mass
229.2744
Exact Mass
229.11027873
Charge
0
InChI
InChI=1S/C14H15NO2/c1-2-17-9-6-7-12-11(8-9)10-4-3-5-13(16)14(10)15-12/h6-8,15H,2-5H2,1H3
InChIKey
WOTOWHAZJDKHTQ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc2c(c1)c1CCCC(=O)c1[nH]2
Isomeric Smiles
c12[nH]c3c(c1CCCC2=O)cc(cc3)OCC
Calculated Properties
JChem
Acid pKa
12.67833
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.4990244
LogD (pH = 7.4)
2.4990225
Log P
2.4990244
Molar Refractivity
66.5025
Polarizability
26.59898
Polar Surface Area
42.09
Rotatable Bonds
2
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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