Molecule

ID:60894

General Information
Structure
Molecular Formula
C₁₃H₁₂F₃N₅O
Molecular Mass
311.2624896
Exact Mass
311.09939469
Charge
0
InChI
InChI=1S/C13H12F3N5O/c1-7-5-10(22)20-12(18-7)21-11(17)19-9-4-2-3-8(6-9)13(14,15)16/h2-6H,1H3,(H4,17,18,19,20,21,22)
InChIKey
QSNIXWSCVYGZMC-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1nc(=O)cc([nH]1)C)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(=O)cc([nH]1)C)NC(=N)Nc1cc(C(F)(F)F)ccc1
Calculated Properties
JChem
Acid pKa
8.892725
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-0.34507772
LogD (pH = 7.4)
0.97684073
Log P
1.4762686
Molar Refractivity
86.7889
Polarizability
26.576105
Polar Surface Area
89.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation