Molecule

ID:53816

General Information
Structure
MolImage
Molecular Formula
C₁₄H₂₁N₃O₃
Molecular Mass
279.33484
Exact Mass
279.15829155
Charge
0
InChI
InChI=1S/C14H21N3O3/c1-14(2,3)20-13(18)17-16-12(15)9-10-5-7-11(19-4)8-6-10/h5-8H,9H2,1-4H3,(H2,15,16)(H,17,18)
InChIKey
LAXZPUFUTXXDOB-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)C/C(=N/NC(=O)OC(C)(C)C)/N
Isomeric Smiles
c1c(ccc(c1)C/C(=N/NC(=O)OC(C)(C)C)/N)OC
Calculated Properties
JChem
Acid pKa
8.969225
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.7831432
LogD (pH = 7.4)
1.7892643
Log P
1.8000098
Molar Refractivity
76.1253
Polarizability
29.514574
Polar Surface Area
85.94
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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