Molecule

ID:114076

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉N₃O₄
Molecular Mass
247.20686
Exact Mass
247.05930578
Charge
0
InChI
InChI=1S/C11H9N3O4/c1-13-10(11(15)16)6-9(12-13)7-2-4-8(5-3-7)14(17)18/h2-6H,1H3,(H,15,16)
InChIKey
KGXLBFZRGWRWNN-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1)c1nn(c(c1)C(=O)O)C
Isomeric Smiles
c1(n(nc(c1)c1ccc([N+](=O)[O-])cc1)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2761512
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.25795463
LogD (pH = 7.4)
-1.4801933
Log P
1.9517498
Molar Refractivity
74.184
Polarizability
24.091791
Polar Surface Area
100.94
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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