Molecule

ID:113733

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₅
Molecular Mass
191.23302
Exact Mass
191.11709544
Charge
0
InChI
InChI=1S/C9H13N5/c1-6(2)13-8-7-4-12-14(3)9(7)11-5-10-8/h4-6H,1-3H3,(H,10,11,13)
InChIKey
QCNKANMXWVTKBH-UHFFFAOYSA-N
Canonic Smiles
CC(Nc1ncnc2c1cnn2C)C
Isomeric Smiles
c12c(n(nc2)C)ncnc1NC(C)C
Calculated Properties
JChem
Acid pKa
18.804232
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.31964797
LogD (pH = 7.4)
0.65001047
Log P
0.7045541
Molar Refractivity
67.5807
Polarizability
20.615374
Polar Surface Area
55.63
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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