Molecule
ID:76474
General Information
Molecular Formula
C₁₆H₈N₄
Molecular Mass
256.26152
Exact Mass
256.07489628
Charge
0
InChI
InChI=1S/C16H8N4/c1-2-6-10-9(5-1)17-13-14(18-10)16-15(13)19-11-7-3-4-8-12(11)20-16/h1-8H
InChIKey
QYLPBNHXSRSYLR-UHFFFAOYSA-N
Canonic Smiles
c1ccc2c(c1)nc1c(n2)c2c1nc1c(n2)cccc1
Isomeric Smiles
n1c2c(nc3ccccc13)c1c2nc2c(n1)cccc2
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.489517
LogD (pH = 7.4)
3.4895172
Log P
3.4895172
Molar Refractivity
71.5692
Polarizability
33.73208
Polar Surface Area
51.56
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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