Molecule

ID:41162

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c11-9-7-8(1-2-10(9)13(14)15)12-3-5-16-6-4-12/h1-2,7H,3-6,11H2
InChIKey
HBBXESCZZLQWHM-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(cc1N)N1CCOCC1
Isomeric Smiles
C1OCCN(C1)c1cc(c(cc1)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
15.816931
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6238447
LogD (pH = 7.4)
1.6238474
Log P
1.6238475
Molar Refractivity
61.5862
Polarizability
21.86127
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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