Molecule

ID:115783

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-2-7-15-9-5-3-8(4-6-9)10-13-14-11(12)16-10/h2-6H,1,7H2,(H2,12,14)
InChIKey
KGWCZVJVBCFRTN-UHFFFAOYSA-N
Canonic Smiles
C=CCOc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(cc1)OCC=C
Calculated Properties
JChem
Acid pKa
12.984989
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.4083582
LogD (pH = 7.4)
1.4083574
Log P
1.4083585
Molar Refractivity
71.8848
Polarizability
22.809885
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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