Molecule

ID:5487

General Information
Structure
Molecular Formula
C₁₃H₁₃N₅
Molecular Mass
239.27582
Exact Mass
239.11709544
Charge
0
InChI
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
InChIKey
VRGSDHJXBVCQEL-UHFFFAOYSA-N
Canonic Smiles
CNCc1ccc(cc1)c1ncnc2c1nc[nH]2
Isomeric Smiles
n1cnc2c(nc[nH]2)c1c1ccc(CNC)cc1
Calculated Properties
JChem
Acid pKa
10.300865
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.9088974
LogD (pH = 7.4)
-0.79380274
Log P
0.9927105
Molar Refractivity
69.5976
Polarizability
28.411024
Polar Surface Area
66.49
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.8
LOG S
-3.9
Solubility (Water)
2.99e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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