Molecule

ID:122152

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₅O
Molecular Mass
253.25934
Exact Mass
253.09636
Charge
0
InChI
InChI=1S/C13H11N5O/c1-7-10-11(8-2-4-16-5-3-8)9(6-14)12(15)19-13(10)18-17-7/h2-5,11H,15H2,1H3,(H,17,18)
InChIKey
SSECTZQWGHOJHV-UHFFFAOYSA-N
Canonic Smiles
N#CC1=C(N)Oc2c(C1c1ccncc1)c(C)n[nH]2
Isomeric Smiles
c12c(C(C(=C(O1)N)C#N)c1ccncc1)c(n[nH]2)C
Calculated Properties
JChem
Acid pKa
10.633829
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.22895022
LogD (pH = 7.4)
0.3386782
Log P
0.34057665
Molar Refractivity
78.4583
Polarizability
25.659903
Polar Surface Area
100.61
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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