Molecule

ID:32965

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₄
Molecular Mass
268.3089
Exact Mass
268.14230713
Charge
0
InChI
InChI=1S/C13H20N2O4/c1-13(2,3)19-12(16)15-7-9-6-14-8-10(17-4)11(9)18-5/h6,8H,7H2,1-5H3,(H,15,16)
InChIKey
QLZIMMWYZWGOFP-UHFFFAOYSA-N
Canonic Smiles
COc1c(cncc1OC)CNC(=O)OC(C)(C)C
Isomeric Smiles
c1(cncc(c1OC)CNC(=O)OC(C)(C)C)OC
Calculated Properties
JChem
Acid pKa
13.806296
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.5613656
LogD (pH = 7.4)
1.0429065
Log P
1.0580966
Molar Refractivity
70.1739
Polarizability
27.456518
Polar Surface Area
69.68
Rotatable Bonds
6
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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