Molecule

ID:54005

General Information
Structure
Molecular Formula
C₁₀H₅ClF₃N₃
Molecular Mass
259.6150096
Exact Mass
259.01240952
Charge
0
InChI
InChI=1S/C10H5ClF3N3/c11-9-16-5-15-8(17-9)6-2-1-3-7(4-6)10(12,13)14/h1-5H
InChIKey
WOTYMJCGCPZRKZ-UHFFFAOYSA-N
Canonic Smiles
Clc1ncnc(n1)c1cccc(c1)C(F)(F)F
Isomeric Smiles
n1c(nc(nc1)Cl)c1cc(ccc1)C(F)(F)F
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.8486042
LogD (pH = 7.4)
3.8486042
Log P
3.8486042
Molar Refractivity
69.405
Polarizability
21.153435
Polar Surface Area
38.67
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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