Molecule

ID:115781

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₃N₃O₂
Molecular Mass
219.23982
Exact Mass
219.10077667
Charge
0
InChI
InChI=1S/C11H13N3O2/c1-7(2)15-9-5-3-8(4-6-9)10-13-14-11(12)16-10/h3-7H,1-2H3,(H2,12,14)
InChIKey
KNQKWCGXFNREML-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1nnc(o1)N)C
Isomeric Smiles
o1c(nnc1N)c1ccc(OC(C)C)cc1
Calculated Properties
JChem
Acid pKa
12.985369
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4504913
LogD (pH = 7.4)
1.4504905
Log P
1.4504915
Molar Refractivity
71.8895
Polarizability
23.05415
Polar Surface Area
74.17
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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