Molecule

ID:21538

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c16-12(8-11-13(17)15-7-6-14-11)18-9-10-4-2-1-3-5-10/h1-5,11,14H,6-9H2,(H,15,17)
InChIKey
CTQHHKCTNDZTQH-UHFFFAOYSA-N
Canonic Smiles
O=C(CC1NCCNC1=O)OCc1ccccc1
Isomeric Smiles
C1(=O)C(CC(=O)OCc2ccccc2)NCCN1
Calculated Properties
JChem
Acid pKa
14.008953
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.37232918
LogD (pH = 7.4)
0.3061834
Log P
0.32763284
Molar Refractivity
65.4389
Polarizability
25.999342
Polar Surface Area
67.43
Rotatable Bonds
5
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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