Molecule

ID:11288

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-7(6-10(14)15)13-9-5-3-2-4-8(9)11-12-13/h2-5,7H,6H2,1H3,(H,14,15)
InChIKey
FEKISXNJRGSDHP-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CC(n1nnc2c1cccc2)C
Isomeric Smiles
c1cc2c(cc1)nnn2C(CC(=O)O)C
Calculated Properties
JChem
Acid pKa
4.280639
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.3137632
LogD (pH = 7.4)
-1.4205322
Log P
1.5565293
Molar Refractivity
64.4769
Polarizability
21.647194
Polar Surface Area
68.01
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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