Molecule

ID:69110

General Information
Structure
Molecular Formula
C₅H₃ClF₃N₃
Molecular Mass
197.5456296
Exact Mass
196.99675945
Charge
0
InChI
InChI=1S/C5H3ClF3N3/c6-4-11-2(5(7,8)9)1-3(10)12-4/h1H,(H2,10,11,12)
InChIKey
XPOXHSQGNDLFPT-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(Cl)nc(c1)C(F)(F)F
Isomeric Smiles
c1(nc(cc(n1)C(F)(F)F)N)Cl
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9875149
LogD (pH = 7.4)
1.9875162
Log P
1.9875162
Molar Refractivity
38.8365
Polarizability
13.287436
Polar Surface Area
51.8
Rotatable Bonds
1
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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