Molecule

ID:16064

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₂N₂O₃
Molecular Mass
244.24598
Exact Mass
244.08479225
Charge
0
InChI
InChI=1S/C13H12N2O3/c1-8-10(7-11(16)17)13(18)15-12(14-8)9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H,16,17)(H,14,15,18)
InChIKey
BEJFMSFRYZHYHL-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nc(nc1O)c1ccccc1
Isomeric Smiles
n1c(nc(c(c1O)CC(=O)O)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.8072822
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.8971705
LogD (pH = 7.4)
-0.6971944
Log P
2.5943055
Molar Refractivity
76.3269
Polarizability
25.382902
Polar Surface Area
83.31
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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