Molecule

ID:53355

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₄
Molecular Mass
286.28266
Exact Mass
286.09535694
Charge
0
InChI
InChI=1S/C15H14N2O4/c1-4-8-17-13-10(7-6-9(3)16-13)12(18)11(14(17)19)15(20)21-5-2/h1,6-7,18H,5,8H2,2-3H3
InChIKey
GKIRTYSXPDPKQW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2ccc(nc2n(c1=O)CC#C)C
Isomeric Smiles
c1c(nc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC)C
Calculated Properties
JChem
Acid pKa
5.00224
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.1309617
LogD (pH = 7.4)
-1.5105348
Log P
0.76717824
Molar Refractivity
76.2077
Polarizability
28.40342
Polar Surface Area
79.73
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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