Molecule

ID:40744

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-2-17-13(16)11-10(8-15-12(11)14)9-6-4-3-5-7-9/h3-8,15H,2,14H2,1H3
InChIKey
YRZHKCQCHAZCNB-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(N)[nH]cc1c1ccccc1
Isomeric Smiles
c1(c(c[nH]c1N)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
13.831607
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.971003
LogD (pH = 7.4)
2.971005
Log P
2.9710052
Molar Refractivity
66.6806
Polarizability
26.400057
Polar Surface Area
68.11
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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