Molecule

ID:98536

General Information
Structure
Molecular Formula
C₁₀H₆ClF₃N₂
Molecular Mass
246.6162496
Exact Mass
246.01716054
Charge
0
InChI
InChI=1S/C10H6ClF3N2/c11-7-3-1-2-6(4-7)9-15-5-8(16-9)10(12,13)14/h1-5H,(H,15,16)
InChIKey
GNPPNXKKXXBXMB-UHFFFAOYSA-N
Canonic Smiles
Clc1cccc(c1)c1[nH]cc(n1)C(F)(F)F
Isomeric Smiles
Clc1cc(ccc1)c1nc(c[nH]1)C(F)(F)F
Calculated Properties
JChem
Acid pKa
10.8344
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.7420213
LogD (pH = 7.4)
3.7470691
Log P
3.7472894
Molar Refractivity
64.5209
Polarizability
20.448063
Polar Surface Area
28.68
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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