Molecule

ID:25200

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₂
Molecular Mass
230.26246
Exact Mass
230.1055277
Charge
0
InChI
InChI=1S/C13H14N2O2/c1-3-17-13(16)11-9(2)14-12(15-11)10-7-5-4-6-8-10/h4-8H,3H2,1-2H3,(H,14,15)
InChIKey
NBVIVZIQTRTTBY-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nc([nH]c1C)c1ccccc1
Isomeric Smiles
c1(nc([nH]c1C)c1ccccc1)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.404767
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6077561
LogD (pH = 7.4)
2.62127
Log P
2.6252427
Molar Refractivity
75.666
Polarizability
25.442547
Polar Surface Area
54.98
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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