Molecule

ID:36343

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-12(14-10-6-7-10)8-15(9-13(17)18)11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,16)(H,17,18)
InChIKey
MSOYOCAEXUABRP-UHFFFAOYSA-N
Canonic Smiles
O=C(CN(c1ccccc1)CC(=O)O)NC1CC1
Isomeric Smiles
N(CC(=O)NC1CC1)(CC(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
4.3235497
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.28298017
LogD (pH = 7.4)
-2.0261688
Log P
0.9195543
Molar Refractivity
66.5859
Polarizability
25.381172
Polar Surface Area
69.64
Rotatable Bonds
6
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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