Molecule

ID:13600

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c1-8-7-10(9-5-3-2-4-6-9)17-12(14-8)15-11(13)16-17/h2-7H,1H3,(H2,13,16)
InChIKey
ZCOHGHCESYZASH-UHFFFAOYSA-N
Canonic Smiles
Cc1nc2nc(nn2c(c1)c1ccccc1)N
Isomeric Smiles
n12c(nc(cc1c1ccccc1)C)nc(n2)N
Calculated Properties
JChem
Acid pKa
14.838744
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7609789
LogD (pH = 7.4)
1.761009
Log P
1.7610093
Molar Refractivity
77.8565
Polarizability
25.36168
Polar Surface Area
69.1
Rotatable Bonds
1
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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