Molecule

ID:13442

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₄
Molecular Mass
249.22274
Exact Mass
249.07495585
Charge
0
InChI
InChI=1S/C11H11N3O4/c12-4-3-7-8-5-6(14(17)18)1-2-9(8)13-10(7)11(15)16/h1-2,5,13H,3-4,12H2,(H,15,16)
InChIKey
XXZAXZCPUWUTNP-UHFFFAOYSA-N
Canonic Smiles
NCCc1c([nH]c2c1cc(cc2)[N+](=O)[O-])C(=O)O
Isomeric Smiles
[nH]1c(c(c2cc(ccc12)[N+](=O)[O-])CCN)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3237891
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.2609552
LogD (pH = 7.4)
-1.2608689
Log P
-1.2593831
Molar Refractivity
64.8313
Polarizability
24.892673
Polar Surface Area
124.93
Rotatable Bonds
4
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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