Molecule

ID:31871

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₃
Molecular Mass
269.25544
Exact Mass
269.08004123
Charge
0
InChI
InChI=1S/C14H11N3O3/c1-8-12(9-5-3-2-4-6-9)13-15-10(14(19)20)7-11(18)17(13)16-8/h2-7,15H,1H3,(H,19,20)
InChIKey
AJKAFTJNZQHXTA-UHFFFAOYSA-N
Canonic Smiles
Cc1nn2c(c1c1ccccc1)[nH]c(cc2=O)C(=O)O
Isomeric Smiles
c12n(nc(c1c1ccccc1)C)c(=O)cc([nH]2)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3456352
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.6276759
LogD (pH = 7.4)
-1.9043413
Log P
1.5117886
Molar Refractivity
73.8599
Polarizability
27.950684
Polar Surface Area
84.22
Rotatable Bonds
2
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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