Molecule

ID:14498

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c1-7-2-4-8(5-3-7)10-11-13-14(12-10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey
QBJSWVLDHWIJDK-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccc(cc1)C
Isomeric Smiles
c1(c2ccc(cc2)C)nn(nn1)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.6092725
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.3270041
LogD (pH = 7.4)
-1.1637896
Log P
2.214707
Molar Refractivity
79.762
Polarizability
21.652834
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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