Molecule

ID:124177

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₄O₄
Molecular Mass
278.26396
Exact Mass
278.10150495
Charge
0
InChI
InChI=1S/C12H14N4O4/c1-6-5-7(2)14-12(13-6)16-10(18)8(3-4-17)9(15-16)11(19)20/h5,15,17H,3-4H2,1-2H3,(H,19,20)
InChIKey
ONRRAUZLIKBFLA-UHFFFAOYSA-N
Canonic Smiles
OCCc1c([nH]n(c1=O)c1nc(C)cc(n1)C)C(=O)O
Isomeric Smiles
n1(c2nc(cc(n2)C)C)c(=O)c(c([nH]1)C(=O)O)CCO
Calculated Properties
JChem
Acid pKa
2.2119122
H Acceptors
7
H Donor
3
LogD (pH = 5.5)
-2.7888527
LogD (pH = 7.4)
-4.55147
Log P
-2.099781
Molar Refractivity
80.3013
Polarizability
25.783606
Polar Surface Area
115.65
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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