Molecule

ID:39952

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₃
Molecular Mass
280.27808
Exact Mass
280.08479225
Charge
0
InChI
InChI=1S/C16H12N2O3/c19-15-13-7-2-1-6-12(13)14(16(20)21)10-18(15)9-11-5-3-4-8-17-11/h1-8,10H,9H2,(H,20,21)
InChIKey
WZOIFWOCPPQSKZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cn(Cc2ccccn2)c(=O)c2c1cccc2
Isomeric Smiles
c1(cn(c(=O)c2c1cccc2)Cc1ncccc1)C(=O)O
Calculated Properties
JChem
Acid pKa
2.9992273
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.73019016
LogD (pH = 7.4)
-1.829537
Log P
0.36471552
Molar Refractivity
76.2652
Polarizability
28.835867
Polar Surface Area
70.5
Rotatable Bonds
3
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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