Molecule
ID:121324
General Information
Molecular Formula
C₉H₁₃N₃O₄
Molecular Mass
227.21722
Exact Mass
227.09060591
Charge
0
InChI
InChI=1S/C9H13N3O4/c1-5(2)4-6-7(12(15)16)8(9(13)14)11(3)10-6/h5H,4H2,1-3H3,(H,13,14)
InChIKey
GIYYGHMYUNYGKY-UHFFFAOYSA-N
Canonic Smiles
CC(Cc1nn(c(c1[N+](=O)[O-])C(=O)O)C)C
Isomeric Smiles
c1(c(n(nc1CC(C)C)C)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.5021117
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.50805604
LogD (pH = 7.4)
-1.8927646
Log P
1.4821678
Molar Refractivity
67.7878
Polarizability
20.582775
Polar Surface Area
100.94
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
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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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