Molecule

ID:89250

General Information
Structure
MolImage
Molecular Formula
C₁₃H₈N₂O₂
Molecular Mass
224.21482
Exact Mass
224.05857751
Charge
0
InChI
InChI=1S/C13H8N2O2/c16-13(17)12-9-5-3-7-14-11(9)8-4-1-2-6-10(8)15-12/h1-7H,(H,16,17)
InChIKey
CZTCXHGJESMLCB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1nc2ccccc2c2c1cccn2
Isomeric Smiles
n1c2c(c3c(c1C(=O)O)cccn3)cccc2
Calculated Properties
JChem
Acid pKa
3.4785566
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.29959682
LogD (pH = 7.4)
-1.0555775
Log P
2.1725106
Molar Refractivity
60.7848
Polarizability
25.935078
Polar Surface Area
63.08
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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