Molecule

ID:22142

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅N₃O₅
Molecular Mass
293.2753
Exact Mass
293.1011706
Charge
0
InChI
InChI=1S/C13H15N3O5/c14-12(17)8-3-5-15(6-4-8)11-2-1-9(16(20)21)7-10(11)13(18)19/h1-2,7-8H,3-6H2,(H2,14,17)(H,18,19)
InChIKey
WNIUPGDWCZXMDY-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccc(cc1C(=O)O)[N+](=O)[O-]
Isomeric Smiles
c1(ccc(c(c1)C(=O)O)N1CCC(CC1)C(=O)N)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
4.099273
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.4694898
LogD (pH = 7.4)
-2.1544206
Log P
0.9450248
Molar Refractivity
75.2716
Polarizability
27.343952
Polar Surface Area
129.45
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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