Molecule

ID:73393

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c16-13(17)8-4-3-7-11-12(8)15-10-6-2-1-5-9(10)14-11/h1-7H,(H,16,17)
InChIKey
JGCSKOVQDXEQHI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cccc2c1nc1ccccc1n2
Isomeric Smiles
n1c2c(nc3cccc(c13)C(=O)O)cccc2
Calculated Properties
JChem
LogD (pH = 7.4)
-0.60
LogD (pH = 5.5)
0.90
Log P
2.72
Rotatable Bonds
1
H Donor
1
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
3.68
Polar Surface Area
63.08
Polarizability
22.54
Molar Refractivity
60.41
LOG S
-2.50
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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