Molecule

ID:122659

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₅
Molecular Mass
239.27582
Exact Mass
239.11709544
Charge
0
InChI
InChI=1S/C13H13N5/c1-9-7-12(17-14)18-13(16-9)11(8-15-18)10-5-3-2-4-6-10/h2-8,17H,14H2,1H3
InChIKey
DKHAUCFCUSLQEI-UHFFFAOYSA-N
Canonic Smiles
NNc1cc(C)nc2n1ncc2c1ccccc1
Isomeric Smiles
c12n(c(cc(n2)C)NN)ncc1c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8350965
LogD (pH = 7.4)
1.9114362
Log P
1.9125018
Molar Refractivity
82.4613
Polarizability
27.682634
Polar Surface Area
68.24
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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