Molecule

ID:113935

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-14-6-8-15(9-7-14)12(16)10-4-2-3-5-11(10)13(17)18/h2-5H,6-9H2,1H3,(H,17,18)
InChIKey
ZAFOSGZICIJIGO-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)C(=O)c1ccccc1C(=O)O
Isomeric Smiles
C(=O)(c1c(C(=O)O)cccc1)N1CCN(CC1)C
Calculated Properties
JChem
Acid pKa
3.5358477
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8471563
LogD (pH = 7.4)
-2.3323
Log P
-1.8445157
Molar Refractivity
68.2361
Polarizability
25.517834
Polar Surface Area
60.85
Rotatable Bonds
2
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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