Molecule
ID:124782
General Information
Molecular Formula
C₁₁H₁₀N₄O₃
Molecular Mass
246.2221
Exact Mass
246.0752902
Charge
0
InChI
InChI=1S/C11H10N4O3/c12-9-8(14-18)10(16)13-11(17)15(9)6-7-4-2-1-3-5-7/h1-5H,6,12H2,(H,13,16,17)
InChIKey
WDVYWEYJVBNHLX-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(=O)[nH]c(=O)n(c1N)Cc1ccccc1
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)N=O)N)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
9.385955
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.29215592
LogD (pH = 7.4)
0.2878067
Log P
0.2922183
Molar Refractivity
71.9603
Polarizability
23.25827
Polar Surface Area
104.86
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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