Molecule

ID:17176

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c1-7-11-12-13-14(7)6-8-2-4-9(5-3-8)10(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey
RILICUBDGHCYEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(cc1)Cn1nnnc1C
Isomeric Smiles
n1(nnnc1C)Cc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.109785
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.54658866
LogD (pH = 7.4)
-2.2349386
Log P
0.85783243
Molar Refractivity
69.8441
Polarizability
20.906315
Polar Surface Area
80.9
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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