Molecule

ID:59338

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂N₂O₃
Molecular Mass
280.27808
Exact Mass
280.08479225
Charge
0
InChI
InChI=1S/C16H12N2O3/c19-15(20)10-14-12-8-4-5-9-13(12)16(21)18(17-14)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKey
UMXAVNXVERFWSD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1nn(c2ccccc2)c(=O)c2c1cccc2
Isomeric Smiles
c1ccc2c(c1)c(nn(c2=O)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6713092
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.7823752
LogD (pH = 7.4)
-0.7079084
Log P
2.608897
Molar Refractivity
77.0147
Polarizability
28.956833
Polar Surface Area
69.97
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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