Molecule
ID:121106
General Information
Molecular Formula
C₁₃H₉N₃O₄
Molecular Mass
271.22826
Exact Mass
271.05930578
Charge
0
InChI
InChI=1S/C13H9N3O4/c17-11-9(7-4-2-1-3-5-7)10-14-6-8(13(19)20)12(18)16(10)15-11/h1-6,14H,(H,15,17)(H,19,20)
InChIKey
KFCXUPCKRPYCOI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1c[nH]c2n(c1=O)[nH]c(=O)c2c1ccccc1
Isomeric Smiles
n12c(c(c(=O)[nH]2)c2ccccc2)[nH]cc(c1=O)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6115491
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.5060202
LogD (pH = 7.4)
-3.0534518
Log P
0.3831673
Molar Refractivity
77.1937
Polarizability
25.51138
Polar Surface Area
98.74
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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