Molecule

ID:53335

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₂N₂O₄
Molecular Mass
272.25608
Exact Mass
272.07970687
Charge
0
InChI
InChI=1S/C14H12N2O4/c1-3-8-16-12-9(6-5-7-15-12)11(17)10(13(16)18)14(19)20-4-2/h1,5-7,17H,4,8H2,2H3
InChIKey
LXFRSZLOKHZOEE-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1c(O)c2cccnc2n(c1=O)CC#C
Isomeric Smiles
c1cnc2c(c1)c(O)c(c(=O)n2CC#C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
4.636714
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2879718
LogD (pH = 7.4)
-1.8641137
Log P
0.6358081
Molar Refractivity
71.6162
Polarizability
26.646791
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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