Molecule
ID:30083
General Information
Molecular Formula
C₁₃H₁₁N₅O₂
Molecular Mass
269.25874
Exact Mass
269.09127462
Charge
0
InChI
InChI=1S/C13H11N5O2/c1-8-6-11(18-13(16-8)14-7-15-18)17-10-5-3-2-4-9(10)12(19)20/h2-7,17H,1H3,(H,19,20)
InChIKey
FDSRVDAVPHJKDL-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(Nc2ccccc2C(=O)O)n2c(n1)ncn2
Isomeric Smiles
n12c(ncn2)nc(cc1Nc1c(C(=O)O)cccc1)C
Calculated Properties
JChem
Acid pKa
3.7288337
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
1.0596131
LogD (pH = 7.4)
-0.4629719
Log P
2.8307226
Molar Refractivity
83.1921
Polarizability
26.388498
Polar Surface Area
92.41
Rotatable Bonds
3
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
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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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