Molecule

ID:116383

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-2-14-8-5-3-7(4-6-8)9-12-13-10(11)15-9/h3-6H,2H2,1H3,(H2,11,13)
InChIKey
MMYOEVKGOLHINN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)c1nnc(o1)N
Isomeric Smiles
o1c(nnc1N)c1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
12.986137
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.0339164
LogD (pH = 7.4)
1.0339155
Log P
1.0339165
Molar Refractivity
67.4707
Polarizability
21.217577
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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