Molecule

ID:24937

General Information
Structure
Molecular Formula
C₁₆H₁₂N₂O₃
Molecular Mass
280.27808
Exact Mass
280.08479225
Charge
0
InChI
InChI=1S/C16H12N2O3/c19-14(20)10-18-16(21)13-9-5-4-8-12(13)15(17-18)11-6-2-1-3-7-11/h1-9H,10H2,(H,19,20)
InChIKey
GYXUGIHFRFKEMD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nc(c2ccccc2)c2c(c1=O)cccc2
Isomeric Smiles
n1(nc(c2c(c1=O)cccc2)c1ccccc1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.3821545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.33337915
LogD (pH = 7.4)
-0.9690588
Log P
2.438399
Molar Refractivity
77.1503
Polarizability
28.773605
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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