Molecule

ID:18261

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃
Molecular Mass
246.26186
Exact Mass
246.10044232
Charge
0
InChI
InChI=1S/C13H14N2O3/c1-8-5-3-4-6-11(8)15-13(18)10(7-12(16)17)9(2)14-15/h3-6,18H,7H2,1-2H3,(H,16,17)
InChIKey
RYKGVARMTNLING-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1c(C)nn(c1O)c1ccccc1C
Isomeric Smiles
n1(c(c(c(n1)C)CC(=O)O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
4.0801253
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.63542855
LogD (pH = 7.4)
-1.8426409
Log P
1.9645565
Molar Refractivity
66.5942
Polarizability
25.734795
Polar Surface Area
75.35
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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