Molecule

ID:86560

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₃
Molecular Mass
221.21264
Exact Mass
221.08004123
Charge
0
InChI
InChI=1S/C10H11N3O3/c1-5-4-7(13-16-5)9-8(10(14)15-3)6(2)11-12-9/h4H,1-3H3,(H,11,12)
InChIKey
XUTOTPDIDDXYEV-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(C)n[nH]c1c1noc(c1)C
Isomeric Smiles
[nH]1c(c(c(n1)C)C(=O)OC)c1noc(c1)C
Calculated Properties
JChem
Acid pKa
7.988106
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.9280506
LogD (pH = 7.4)
0.8324556
Log P
0.92946047
Molar Refractivity
57.5956
Polarizability
22.071373
Polar Surface Area
81.01
Rotatable Bonds
3
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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