Molecule

ID:38186

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂O₃
Molecular Mass
248.27774
Exact Mass
248.11609238
Charge
0
InChI
InChI=1S/C13H16N2O3/c1-13(2)8-14-11(16)12(17)15(13)9-5-4-6-10(7-9)18-3/h4-7H,8H2,1-3H3,(H,14,16)
InChIKey
TURLGPUHODKRIC-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)N1C(=O)C(=O)NCC1(C)C
Isomeric Smiles
c1c(cccc1N1C(=O)C(=O)NCC1(C)C)OC
Calculated Properties
JChem
Acid pKa
10.941001
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.81930393
LogD (pH = 7.4)
0.8191946
Log P
0.81930536
Molar Refractivity
66.1019
Polarizability
25.594084
Polar Surface Area
58.64
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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