Molecule
ID:124857
General Information
Molecular Formula
C₁₄H₉N₃O₄
Molecular Mass
283.23896
Exact Mass
283.05930578
Charge
0
InChI
InChI=1S/C14H9N3O4/c18-12-10-8(7-4-2-1-3-5-7)6-9(13(19)20)15-11(10)16-14(21)17-12/h1-6H,(H,19,20)(H2,15,16,17,18,21)
InChIKey
AUNFNVJOJNRUMR-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c(=O)c2c([nH]1)nc(cc2c1ccccc1)C(=O)O
Isomeric Smiles
c12c([nH]c(=O)[nH]c1=O)nc(cc2c1ccccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
0.47018567
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.43076518
LogD (pH = 7.4)
-0.9288805
Log P
2.4643912
Molar Refractivity
73.9531
Polarizability
27.900953
Polar Surface Area
108.39
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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