Molecule
ID:124809
General Information
Molecular Formula
C₁₂H₁₂N₄O₃
Molecular Mass
260.24868
Exact Mass
260.09094026
Charge
0
InChI
InChI=1S/C12H12N4O3/c13-10-9(15-19)11(17)14-12(18)16(10)7-6-8-4-2-1-3-5-8/h1-5H,6-7,13H2,(H,14,17,18)
InChIKey
XRHKHNKSXPQOTO-UHFFFAOYSA-N
Canonic Smiles
O=Nc1c(=O)[nH]c(=O)n(c1N)CCc1ccccc1
Isomeric Smiles
n1(c(c(c(=O)[nH]c1=O)N=O)N)CCc1ccccc1
Calculated Properties
JChem
Acid pKa
9.094357
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.58076304
LogD (pH = 7.4)
0.5722884
Log P
0.5808795
Molar Refractivity
76.7153
Polarizability
25.085182
Polar Surface Area
104.86
Rotatable Bonds
4
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
No Data Available
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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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