Molecule

ID:28570

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₅N₃O₃
Molecular Mass
249.2658
Exact Mass
249.11134136
Charge
0
InChI
InChI=1S/C12H15N3O3/c1-4-10-9(11(12(16)17)15-18-10)5-8-6(2)13-14-7(8)3/h4-5H2,1-3H3,(H,13,14)(H,16,17)
InChIKey
YJEDAUMNUZMIPT-UHFFFAOYSA-N
Canonic Smiles
CCc1onc(c1Cc1c(C)n[nH]c1C)C(=O)O
Isomeric Smiles
c1(c(Cc2c([nH]nc2C)C)c(on1)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8701653
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
0.019530613
LogD (pH = 7.4)
-1.4788043
Log P
1.2512138
Molar Refractivity
67.2237
Polarizability
24.042242
Polar Surface Area
92.01
Rotatable Bonds
4
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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