Molecule

ID:33938

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-2-5-12-10-4-3-9(13(14)15)6-8(10)7-11/h3-4,6,12H,2,5H2,1H3
InChIKey
JWUDRLMEHXUGFZ-UHFFFAOYSA-N
Canonic Smiles
CCCNc1ccc(cc1C#N)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(C#N)c(cc1)NCCC)[O-]
Calculated Properties
JChem
Acid pKa
14.370776
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1214345
LogD (pH = 7.4)
2.1214347
Log P
2.1214347
Molar Refractivity
58.5707
Polarizability
20.70672
Polar Surface Area
81.64
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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