Molecule

ID:33971

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁N₃O₂
Molecular Mass
253.25604
Exact Mass
253.08512661
Charge
0
InChI
InChI=1S/C14H11N3O2/c1-10-2-4-12(5-3-10)16-14-7-6-13(17(18)19)8-11(14)9-15/h2-8,16H,1H3
InChIKey
SEJCWGOGLGXBLJ-UHFFFAOYSA-N
Canonic Smiles
N#Cc1cc(ccc1Nc1ccc(cc1)C)[N+](=O)[O-]
Isomeric Smiles
[N+](=O)(c1cc(c(Nc2ccc(cc2)C)cc1)C#N)[O-]
Calculated Properties
JChem
Acid pKa
15.062732
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.7226734
LogD (pH = 7.4)
3.7226734
Log P
3.7226734
Molar Refractivity
72.6317
Polarizability
26.513132
Polar Surface Area
81.64
Rotatable Bonds
3
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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