Molecule

ID:114886

General Information
Structure
MolImage
Molecular Formula
C₅H₃ClF₃N₃
Molecular Mass
197.5456296
Exact Mass
196.99675945
Charge
0
InChI
InChI=1S/C5H3ClF3N3/c6-2-1-3(10)12-4(11-2)5(7,8)9/h1H,(H2,10,11,12)
InChIKey
UQLPLJKPRIYXRJ-UHFFFAOYSA-N
Canonic Smiles
Nc1cc(Cl)nc(n1)C(F)(F)F
Isomeric Smiles
c1(nc(cc(n1)Cl)N)C(F)(F)F
Calculated Properties
JChem
Lipinski's Rule of Five
true
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.3226814
LogD (pH = 7.4)
2.322682
Log P
2.322682
Molar Refractivity
39.2369
Polarizability
13.24044
Polar Surface Area
51.8
Rotatable Bonds
1
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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