Molecule

ID:117016

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁N₅
Molecular Mass
225.24924
Exact Mass
225.10144538
Charge
0
InChI
InChI=1S/C12H11N5/c13-8-12-14-15-16-17(12)11-7-3-5-9-4-1-2-6-10(9)11/h1-7H,8,13H2
InChIKey
FYDFSSQRWRUQPX-UHFFFAOYSA-N
Canonic Smiles
NCc1nnnn1c1cccc2c1cccc2
Isomeric Smiles
n1(c(nnn1)CN)c1c2c(ccc1)cccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.9468677
LogD (pH = 7.4)
0.72135407
Log P
1.1990818
Molar Refractivity
67.2435
Polarizability
26.571112
Polar Surface Area
69.62
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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