Molecule

ID:60941

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉N₃O₂
Molecular Mass
239.22946
Exact Mass
239.06947654
Charge
0
InChI
InChI=1S/C13H9N3O2/c17-11-10(9-5-2-1-3-6-9)12(18)16-8-4-7-14-13(16)15-11/h1-8,17H
InChIKey
MXCFHMLWQVPGQX-UHFFFAOYSA-N
Canonic Smiles
Oc1nc2ncccn2c(=O)c1c1ccccc1
Isomeric Smiles
n12c(nc(c(c1=O)c1ccccc1)O)nccc2
Calculated Properties
JChem
Acid pKa
7.950329
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.7436287
LogD (pH = 7.4)
1.6374413
Log P
1.7451673
Molar Refractivity
75.8932
Polarizability
24.630585
Polar Surface Area
65.26
Rotatable Bonds
1
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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