Molecule

ID:25038

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)9(10(15)16)8-5-3-2-4-6-8/h2-6,9H,1H3,(H,15,16)
InChIKey
VDKQTPYMKLCTBJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(n1nnnc1C)c1ccccc1
Isomeric Smiles
n1(nnnc1C)C(C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.4342625
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.1646585
LogD (pH = 7.4)
-2.503828
Log P
0.8901892
Molar Refractivity
68.4178
Polarizability
21.006334
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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