Molecule

ID:5583

General Information
Structure
Loading...
Molecular Formula
C₁₀H₁₄N₄O₂
Molecular Mass
222.24376
Exact Mass
222.11167571
Charge
0
InChI
InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
InChIKey
APIXJSLKIYYUKG-UHFFFAOYSA-N
Canonic Smiles
CC(Cn1c(=O)n(C)c(=O)c2c1[nH]cn2)C
Isomeric Smiles
[nH]1cnc2c1n(c(=O)n(c2=O)C)CC(C)C
Calculated Properties
JChem
LogD (pH = 7.4)
0.40
LogD (pH = 5.5)
0.43
Log P
0.44
Rotatable Bonds
2
H Donor
1
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
8.41
Polar Surface Area
69.30
Polarizability
22.52
Molar Refractivity
57.37
LOG S
-2.17
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
Loading...
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
Loading...
References
Loading...
Bioactivity
Loading...