Molecule

ID:22079

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₃N₃O₃
Molecular Mass
223.22852
Exact Mass
223.09569129
Charge
0
InChI
InChI=1S/C10H13N3O3/c14-9-3-5-12(6-4-9)10-2-1-8(7-11-10)13(15)16/h1-2,7,9,14H,3-6H2
InChIKey
JHDAKLOFMCIERS-UHFFFAOYSA-N
Canonic Smiles
OC1CCN(CC1)c1ccc(cn1)[N+](=O)[O-]
Isomeric Smiles
c1c(cnc(c1)N1CCC(CC1)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
15.177715
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.7159195
LogD (pH = 7.4)
0.7161161
Log P
0.7161186
Molar Refractivity
59.6922
Polarizability
21.607798
Polar Surface Area
82.18
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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