Molecule

ID:22177

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c11-8-1-2-9(10(7-8)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
InChIKey
PRUMMFPRJSEJJL-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)[N+](=O)[O-])N1CCOCC1
Isomeric Smiles
c1c(ccc(c1[N+](=O)[O-])N1CCOCC1)N
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.96459436
LogD (pH = 7.4)
0.9737297
Log P
0.97384745
Molar Refractivity
61.5862
Polarizability
21.860842
Polar Surface Area
84.31
Rotatable Bonds
2
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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