Molecule

ID:16331

General Information
Structure
Molecular Formula
C₁₃H₂₀N₂O₃
Molecular Mass
252.3095
Exact Mass
252.14739251
Charge
0
InChI
InChI=1S/C13H20N2O3/c1-13(2,3)12(16)15-10-6-7-14-8-9(10)11(17-4)18-5/h6-8,11H,1-5H3,(H,14,15,16)
InChIKey
PWJUIOFXMILQJC-UHFFFAOYSA-N
Canonic Smiles
COC(c1cnccc1NC(=O)C(C)(C)C)OC
Isomeric Smiles
C(=O)(C(C)(C)C)Nc1c(cncc1)C(OC)OC
Calculated Properties
JChem
Acid pKa
12.636377
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8103542
LogD (pH = 7.4)
1.9453822
Log P
1.9474995
Molar Refractivity
69.8147
Polarizability
26.746765
Polar Surface Area
60.45
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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