Molecule

ID:33594

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-6(2)9-12-11-8-4-3-7(10(14)15)5-13(8)9/h3-6H,1-2H3,(H,14,15)
InChIKey
HPWZAVFUAMIBIS-UHFFFAOYSA-N
Canonic Smiles
CC(c1nnc2n1cc(cc2)C(=O)O)C
Isomeric Smiles
n12c(nnc2ccc(c1)C(=O)O)C(C)C
Calculated Properties
JChem
Acid pKa
3.6315777
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1196401
LogD (pH = 7.4)
-2.5360377
Log P
0.48295215
Molar Refractivity
57.0509
Polarizability
20.227095
Polar Surface Area
67.49
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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