Molecule

ID:102168

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₆
Molecular Mass
269.21084
Exact Mass
269.06478509
Charge
0
InChI
InChI=1S/C10H11N3O6/c1-2-7(10(14)15)11-8-4-3-6(12(16)17)5-9(8)13(18)19/h3-5,7,11H,2H2,1H3,(H,14,15)
InChIKey
MPWLEWUMPDWNFL-UHFFFAOYSA-N
Canonic Smiles
CCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CCC(Nc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.611018
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.25478813
LogD (pH = 7.4)
-0.9610029
Log P
2.5452623
Molar Refractivity
66.0037
Polarizability
23.353313
Polar Surface Area
140.97
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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