Molecule

ID:133210

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₆
Molecular Mass
281.22154
Exact Mass
281.06478509
Charge
0
InChI
InChI=1S/C11H11N3O6/c15-11(16)9-2-1-5-12(9)8-4-3-7(13(17)18)6-10(8)14(19)20/h3-4,6,9H,1-2,5H2,(H,15,16)
InChIKey
MVZXUWLTGGBNHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN1c1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Isomeric Smiles
c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N1CCCC1C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-0.83
LogD (pH = 5.5)
0.93
Log P
2.06
Rotatable Bonds
4
H Donor
1
H Acceptors
7
Lipinski's Rule of Five
true
Acid pKa
4.41
Polar Surface Area
126.82
Polarizability
24.86
Molar Refractivity
66.50
LOG S
-3.58
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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