Molecule

ID:74132

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁N₃O₂
Molecular Mass
205.21324
Exact Mass
205.08512661
Charge
0
InChI
InChI=1S/C10H11N3O2/c1-6(2)13-9-4-3-7(10(14)15)5-8(9)11-12-13/h3-6H,1-2H3,(H,14,15)
InChIKey
RUTVRAJKELSHCC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc2c(c1)nnn2C(C)C
Isomeric Smiles
n1nc2c(ccc(c2)C(=O)O)n1C(C)C
Calculated Properties
JChem
Acid pKa
3.765071
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.119945005
LogD (pH = 7.4)
-1.4221703
Log P
1.8559241
Molar Refractivity
65.6977
Polarizability
21.546173
Polar Surface Area
68.01
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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