Molecule

ID:59984

General Information
Structure
MolImage
Molecular Formula
C₉H₆N₄O₄
Molecular Mass
234.16834
Exact Mass
234.03890469
Charge
0
InChI
InChI=1S/C9H6N4O4/c14-8(15)5-1-6(9(16)17)3-7(2-5)13-4-10-11-12-13/h1-4H,(H,14,15)(H,16,17)
InChIKey
LTXHNRONGYGYOW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(cc(c1)n1cnnn1)C(=O)O
Isomeric Smiles
n1(nnnc1)c1cc(C(=O)O)cc(C(=O)O)c1
Calculated Properties
JChem
Acid pKa
3.3993144
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-3.0564651
LogD (pH = 7.4)
-6.1284575
Log P
0.32583597
Molar Refractivity
57.5053
Polarizability
20.50931
Polar Surface Area
118.2
Rotatable Bonds
3
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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