Molecule

ID:54044

General Information
Structure
MolImage
Molecular Formula
C₁₁H₂₁N₃O₂
Molecular Mass
227.30334
Exact Mass
227.16337693
Charge
0
InChI
InChI=1S/C11H21N3O2/c1-5-9(12-8-6-7-8)13-14-10(15)16-11(2,3)4/h8H,5-7H2,1-4H3,(H,12,13)(H,14,15)
InChIKey
XOFSHWLYCIZQTH-UHFFFAOYSA-N
Canonic Smiles
CC/C(=N\NC(=O)OC(C)(C)C)/NC1CC1
Isomeric Smiles
C1C(C1)N/C(=N/NC(=O)OC(C)(C)C)/CC
Calculated Properties
JChem
Acid pKa
8.9717045
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5428828
LogD (pH = 7.4)
1.5561315
Log P
1.567051
Molar Refractivity
61.5529
Polarizability
24.048658
Polar Surface Area
62.72
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
No Data Available
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Molecule Details
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References
Bioactivity
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