Molecule

ID:105612

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₂N₂O₄
Molecular Mass
344.32028
Exact Mass
344.07970687
Charge
0
InChI
InChI=1S/C20H12N2O4/c23-19(24)13-9-17(21-15-7-3-1-5-11(13)15)18-10-14(20(25)26)12-6-2-4-8-16(12)22-18/h1-10H,(H,23,24)(H,25,26)
InChIKey
AFYNADDZULBEJA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(nc2c1cccc2)c1nc2ccccc2c(c1)C(=O)O
Isomeric Smiles
OC(=O)c1cc(nc2c1cccc2)c1nc2c(cccc2)c(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2556043
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.14725791
LogD (pH = 7.4)
-2.6930695
Log P
4.022647
Molar Refractivity
92.8052
Polarizability
39.21235
Polar Surface Area
100.38
Rotatable Bonds
3
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
No Data Available
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Molecule Details
References
Bioactivity
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