Molecule

ID:102664

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₆
Molecular Mass
283.23742
Exact Mass
283.08043515
Charge
0
InChI
InChI=1S/C11H13N3O6/c1-2-3-9(11(15)16)12-8-5-4-7(13(17)18)6-10(8)14(19)20/h4-6,9,12H,2-3H2,1H3,(H,15,16)
InChIKey
WSJNAXWRYWZIBW-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
CCCC(Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-])C(=O)O
Calculated Properties
JChem
Acid pKa
2.7352724
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
0.29324564
LogD (pH = 7.4)
-0.5089991
Log P
2.989831
Molar Refractivity
70.6047
Polarizability
25.161041
Polar Surface Area
140.97
Rotatable Bonds
7
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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