Molecule

ID:33964

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-16-5-4-12-10-3-2-9(13(14)15)6-8(10)7-11/h2-3,6,12H,4-5H2,1H3
InChIKey
NVHDTQZNUZQAOY-UHFFFAOYSA-N
Canonic Smiles
COCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCOC)[O-]
Calculated Properties
JChem
Acid pKa
12.739647
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.1951288
LogD (pH = 7.4)
1.1951288
Log P
1.1951288
Molar Refractivity
60.3416
Polarizability
21.439547
Polar Surface Area
90.87
Rotatable Bonds
5
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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