Molecule

ID:101591

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₄O
Molecular Mass
266.29786
Exact Mass
266.11676109
Charge
0
InChI
InChI=1S/C15H14N4O/c1-2-11-13-12(9-6-4-3-5-7-9)10(8-16)14(17)20-15(13)19-18-11/h3-7,12H,2,17H2,1H3,(H,18,19)
InChIKey
TZUGUQOTYBGUNV-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1ccccc1)c(CC)n[nH]2
Isomeric Smiles
c12c(C(C(=C(O1)N)C#N)c1ccccc1)c(n[nH]2)CC
Calculated Properties
JChem
Acid pKa
10.570267
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.2582173
LogD (pH = 7.4)
2.2584918
Log P
2.258785
Molar Refractivity
85.2421
Polarizability
28.37886
Polar Surface Area
87.72
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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