Molecule

ID:102455

General Information
Structure
Molecular Formula
C₁₀H₁₁N₃O₆
Molecular Mass
269.21084
Exact Mass
269.06478509
Charge
0
InChI
InChI=1S/C10H11N3O6/c14-10(15)2-1-5-11-8-4-3-7(12(16)17)6-9(8)13(18)19/h3-4,6,11H,1-2,5H2,(H,14,15)
InChIKey
VZQBXLQRVMDXRH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CCCNc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
OC(=O)CCCNc1c(cc(cc1)[N+](=O)[O-])[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
2.9909112
H Acceptors
7
H Donor
2
LogD (pH = 5.5)
-0.49120295
LogD (pH = 7.4)
-1.4960116
Log P
1.9796495
Molar Refractivity
66.4402
Polarizability
23.353786
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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