Molecule

ID:12352

General Information
Structure
Molecular Formula
C₁₄H₁₀N₄O₂
Molecular Mass
266.2548
Exact Mass
266.08037558
Charge
0
InChI
InChI=1S/C14H10N4O2/c19-14(20)10-1-3-12(4-2-10)18-8-11(7-17-18)13-5-6-15-9-16-13/h1-9H,(H,19,20)
InChIKey
ZENWSHQQUNJIGA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)n1ncc(c1)c1ccncn1
Isomeric Smiles
c1nn(cc1c1ncncc1)c1ccc(cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
4.592328
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.868524
LogD (pH = 7.4)
-0.9070151
Log P
1.8262125
Molar Refractivity
73.1044
Polarizability
28.896723
Polar Surface Area
80.9
Rotatable Bonds
3
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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