Molecule

ID:33595

General Information
Structure
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-13(18)10-7-4-8-16-11(14-15-12(10)16)9-5-2-1-3-6-9/h1-8H,(H,17,18)
InChIKey
ZNVURTOLFBBGBT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccn2c1nnc2c1ccccc1
Isomeric Smiles
c12n(c(nn2)c2ccccc2)cccc1C(=O)O
Calculated Properties
JChem
Acid pKa
3.3746195
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6405466
LogD (pH = 7.4)
-1.9302776
Log P
1.3029991
Molar Refractivity
78.5104
Polarizability
25.004702
Polar Surface Area
67.49
Rotatable Bonds
2
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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