Molecule

ID:34104

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁N₃O₂
Molecular Mass
217.22394
Exact Mass
217.08512661
Charge
0
InChI
InChI=1S/C11H11N3O2/c1-16-8-4-2-7(3-5-8)9-6-10(15)14-11(12)13-9/h2-6H,1H3,(H3,12,13,14,15)
InChIKey
RHUOPLLLMLLDEH-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1cc(O)nc(n1)N
Isomeric Smiles
c1(nc(nc(c1)c1ccc(cc1)OC)N)O
Calculated Properties
JChem
Acid pKa
12.9438505
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
2.0657115
LogD (pH = 7.4)
2.0658886
Log P
2.0658922
Molar Refractivity
60.8905
Polarizability
23.745863
Polar Surface Area
81.26
Rotatable Bonds
2
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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