Molecule

ID:74760

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₉N₃O₂
Molecular Mass
225.28746
Exact Mass
225.14772686
Charge
0
InChI
InChI=1S/C11H19N3O2/c1-7-6-12-9(13-7)8(2)14-10(15)16-11(3,4)5/h6,8H,1-5H3,(H,12,13)(H,14,15)
InChIKey
NBWALRILKODKTK-UHFFFAOYSA-N
Canonic Smiles
O=C(OC(C)(C)C)NC(c1ncc([nH]1)C)C
Isomeric Smiles
n1c([nH]c(c1)C)C(C)NC(=O)OC(C)(C)C
Calculated Properties
JChem
Acid pKa
12.875573
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
0.46610883
LogD (pH = 7.4)
1.2462896
Log P
1.3141336
Molar Refractivity
61.3298
Polarizability
23.71627
Polar Surface Area
67.01
Rotatable Bonds
4
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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