Molecule

ID:99799

General Information
Structure
Molecular Formula
C₉H₁₁ClF₃N₅
Molecular Mass
281.6653496
Exact Mass
281.06550772
Charge
0
InChI
InChI=1S/C9H10F3N5.ClH/c10-9(11,12)5-1-3-6(4-2-5)16-8(15)17-7(13)14;/h1-4H,(H6,13,14,15,16,17);1H
InChIKey
RTSKKAJVUWUZDF-UHFFFAOYSA-N
Canonic Smiles
N=C(Nc1ccc(cc1)C(F)(F)F)NC(=N)N.Cl
Isomeric Smiles
FC(c1ccc(cc1)NC(=N)NC(=N)N)(F)F.Cl
Calculated Properties
JChem
H Acceptors
5
H Donor
5
LogD (pH = 5.5)
-2.9967623
LogD (pH = 7.4)
-1.396546
Log P
1.6039116
Molar Refractivity
78.8801
Polarizability
20.131685
Polar Surface Area
97.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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