Molecule

ID:57960

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₀N₄O₂
Molecular Mass
254.2441
Exact Mass
254.08037558
Charge
0
InChI
InChI=1S/C13H10N4O2/c14-9-4-5-11-12(7-9)16-17(15-11)10-3-1-2-8(6-10)13(18)19/h1-7H,14H2,(H,18,19)
InChIKey
LBFABWOOBRFQAN-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc2c(c1)nn(n2)c1cccc(c1)C(=O)O
Isomeric Smiles
c1c(cc2c(c1)nn(n2)c1cccc(c1)C(=O)O)N
Calculated Properties
JChem
Acid pKa
3.9159057
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.12777656
LogD (pH = 7.4)
-1.5445957
Log P
1.5672332
Molar Refractivity
81.3304
Polarizability
27.484837
Polar Surface Area
94.03
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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