Molecule

ID:17982

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₄N₂O₃
Molecular Mass
258.27256
Exact Mass
258.10044232
Charge
0
InChI
InChI=1S/C14H14N2O3/c1-9-11(8-12(17)18)14(19-2)16-13(15-9)10-6-4-3-5-7-10/h3-7H,8H2,1-2H3,(H,17,18)
InChIKey
OAWGXIOMHXOIQE-UHFFFAOYSA-N
Canonic Smiles
COc1nc(nc(c1CC(=O)O)C)c1ccccc1
Isomeric Smiles
n1c(nc(c(c1OC)CC(=O)O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.166067
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.055696
LogD (pH = 7.4)
-0.5682985
Log P
2.1068454
Molar Refractivity
80.8092
Polarizability
27.291828
Polar Surface Area
72.31
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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