Molecule

ID:44385

General Information
Structure
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c1-2-4-9(5-3-1)6-13-11-10-7-16-17-12(10)15-8-14-11/h1-5,7-8H,6H2,(H2,13,14,15,16,17)
InChIKey
NNSLOBNGHHXORI-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)CNc1ncnc2c1cn[nH]2
Isomeric Smiles
c12c(ncnc1NCc1ccccc1)[nH]nc2
Calculated Properties
JChem
Acid pKa
9.372609
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.44310006
LogD (pH = 7.4)
1.1970383
Log P
1.5319681
Molar Refractivity
67.8099
Polarizability
24.762033
Polar Surface Area
66.49
Rotatable Bonds
3
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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