Molecule

ID:118152

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-14-8-4-2-7(3-5-8)6-9-12-13-10(11)15-9/h2-5H,6H2,1H3,(H2,11,13)
InChIKey
UVGMVERLZDJZCY-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)Cc1nnc(o1)N
Isomeric Smiles
o1c(nnc1Cc1ccc(cc1)OC)N
Calculated Properties
JChem
Acid pKa
12.766715
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.6097425
LogD (pH = 7.4)
0.6097411
Log P
0.6097429
Molar Refractivity
56.7831
Polarizability
20.481031
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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