Molecule

ID:115784

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-6-15-9-5-3-4-8(7-9)10-13-14-11(12)16-10/h2-5,7H,1,6H2,(H2,12,14)
InChIKey
DDMZLPRKLDCCKX-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1cccc(c1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1cc(OCC=C)ccc1
Calculated Properties
JChem
Acid pKa
12.875925
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4083582
LogD (pH = 7.4)
1.408357
Log P
1.4083585
Molar Refractivity
71.8848
Polarizability
22.812963
Polar Surface Area
74.17
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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