Molecule
ID:120263
General Information
Molecular Formula
C₁₁H₁₁N₃O₄
Molecular Mass
249.22274
Exact Mass
249.07495585
Charge
0
InChI
InChI=1S/C11H11N3O4/c1-4(2)5-3-6(10(16)17)12-8-7(5)9(15)14-11(18)13-8/h3-4H,1-2H3,(H,16,17)(H2,12,13,14,15,18)
InChIKey
UWJWLUGHNCATSM-UHFFFAOYSA-N
Canonic Smiles
O=c1[nH]c2nc(cc(c2c(=O)[nH]1)C(C)C)C(=O)O
Isomeric Smiles
c12c([nH]c(=O)[nH]c1=O)nc(cc2C(C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
0.6396512
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.047248196
LogD (pH = 7.4)
-1.3225292
Log P
2.062175
Molar Refractivity
63.0077
Polarizability
22.54145
Polar Surface Area
108.39
Rotatable Bonds
2
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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