Molecule

ID:3944

General Information
Structure
Molecular Formula
C₁₂H₁₀N₄O₂
Molecular Mass
242.2334
Exact Mass
242.08037558
Charge
0
InChI
InChI=1S/C12H10N4O2/c1-5-3-7-8(4-6(5)2)14-10-9(13-7)11(17)16-12(18)15-10/h3-4H,1-2H3,(H2,14,15,16,17,18)
InChIKey
ZJTJUVIJVLLGSP-UHFFFAOYSA-N
Canonic Smiles
Cc1cc2nc3c(nc2cc1C)[nH]c(=O)[nH]c3=O
Isomeric Smiles
[nH]1c(=O)[nH]c(=O)c2c1nc1c(n2)cc(C)c(C)c1
Calculated Properties
JChem
LogD (pH = 7.4)
1.44
LogD (pH = 5.5)
1.84
Log P
2.73
Rotatable Bonds
0
H Donor
2
H Acceptors
4
Lipinski's Rule of Five
true
Acid pKa
4.45
Polar Surface Area
83.98
Polarizability
24.38
Molar Refractivity
65.19
LOG S
-3.82
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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