Molecule

ID:18955

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀N₄O₂
Molecular Mass
218.212
Exact Mass
218.08037558
Charge
0
InChI
InChI=1S/C10H10N4O2/c1-7-4-2-3-5-8(7)10-11-13-14(12-10)6-9(15)16/h2-5H,6H2,1H3,(H,15,16)
InChIKey
GVUOUOUMJRHBIM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1nnc(n1)c1ccccc1C
Isomeric Smiles
c1(nn(nn1)CC(=O)O)c1c(C)cccc1
Calculated Properties
JChem
Acid pKa
3.84261
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.5528929
LogD (pH = 7.4)
-1.0582331
Log P
2.214707
Molar Refractivity
79.762
Polarizability
21.653915
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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