Molecule

ID:14248

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₄O
Molecular Mass
236.22882
Exact Mass
236.0698109
Charge
0
InChI
InChI=1S/C13H8N4O/c14-13-15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(18)17(11)16-13/h1-6H,(H2,14,16)
InChIKey
KDPOKPRIXXYGCF-UHFFFAOYSA-N
Canonic Smiles
Nc1nn2c(n1)c1cccc3c1c(c2=O)ccc3
Isomeric Smiles
c12c3c4n(c(=O)c1cccc2ccc3)nc(n4)N
Calculated Properties
JChem
Acid pKa
14.464031
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6557549
LogD (pH = 7.4)
1.6557549
Log P
1.6557549
Molar Refractivity
79.0005
Polarizability
26.32806
Polar Surface Area
73.8
Rotatable Bonds
0
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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