Molecule

ID:24942

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c13-17-9-6-10-12(14-7-9)16-11(15-10)8-4-2-1-3-5-8/h1-7,17H,13H2,(H,14,15,16)
InChIKey
KXQIIOZYMHNVPO-UHFFFAOYSA-N
Canonic Smiles
NNc1cnc2c(c1)nc([nH]2)c1ccccc1
Isomeric Smiles
c1([nH]c2c(n1)cc(cn2)NN)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.49491
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.6989594
LogD (pH = 7.4)
1.8238723
Log P
1.8257065
Molar Refractivity
77.5725
Polarizability
25.933691
Polar Surface Area
79.62
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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