Molecule

ID:34412

General Information
Structure
Molecular Formula
C₁₁H₁₂N₄O
Molecular Mass
216.23918
Exact Mass
216.10111102
Charge
0
InChI
InChI=1S/C11H12N4O/c12-10-9(11(13)16)6-14-15(10)7-8-4-2-1-3-5-8/h1-6H,7,12H2,(H2,13,16)
InChIKey
PQTZUUPRPOFTPF-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cnn(c1N)Cc1ccccc1
Isomeric Smiles
c1(c(n(nc1)Cc1ccccc1)N)C(=O)N
Calculated Properties
JChem
Acid pKa
13.361018
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.886233
LogD (pH = 7.4)
0.88658035
Log P
0.88658434
Molar Refractivity
72.6061
Polarizability
22.474379
Polar Surface Area
86.93
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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