Molecule

ID:22076

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₄
Molecular Mass
251.23862
Exact Mass
251.09060591
Charge
0
InChI
InChI=1S/C11H13N3O4/c15-11(16)8-3-6-13(7-4-8)10-9(14(17)18)2-1-5-12-10/h1-2,5,8H,3-4,6-7H2,(H,15,16)
InChIKey
QGAAHRDLCVCDAG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCN(CC1)c1ncccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(n1)N1CCC(CC1)C(=O)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
3.3956738
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
-0.6959294
LogD (pH = 7.4)
-1.9512455
Log P
1.1554489
Molar Refractivity
64.3498
Polarizability
23.407274
Polar Surface Area
99.25
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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