Molecule

ID:41857

General Information
Structure
MolImage
Molecular Formula
C₃H₆ClF₃N₆
Molecular Mass
218.5681496
Exact Mass
218.02945656
Charge
0
InChI
InChI=1S/C3H5F3N6.ClH/c4-3(5,6)1-10-11-2(9-7)12(1)8;/h7-8H2,(H,9,11);1H
InChIKey
VXAMLTJFGCYFJK-UHFFFAOYSA-N
Canonic Smiles
NNc1nnc(n1N)C(F)(F)F.Cl
Isomeric Smiles
c1(nnc(n1N)C(F)(F)F)NN.Cl
Calculated Properties
JChem
Acid pKa
16.874355
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7555352
LogD (pH = 7.4)
-0.7467402
Log P
-0.7399889
Molar Refractivity
39.7547
Polarizability
11.72251
Polar Surface Area
94.78
Rotatable Bonds
2
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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