Molecule

ID:114409

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₆
Molecular Mass
288.30668
Exact Mass
288.11234441
Charge
0
InChI
InChI=1S/C16H12N6/c17-13-5-1-3-11(9-13)14-6-7-15-19-20-16(22(15)21-14)12-4-2-8-18-10-12/h1-10H,17H2
InChIKey
AXPOYJCBQWSQTK-UHFFFAOYSA-N
Canonic Smiles
Nc1cccc(c1)c1ccc2n(n1)c(nn2)c1cccnc1
Isomeric Smiles
n12c(nnc2ccc(n1)c1cc(N)ccc1)c1cnccc1
Calculated Properties
JChem
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.6897423
LogD (pH = 7.4)
1.7035902
Log P
1.7037685
Molar Refractivity
106.3991
Polarizability
33.0065
Polar Surface Area
81.99
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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