Molecule

ID:96828

General Information
Structure
Molecular Formula
C₁₀H₆ClF₃N₂O
Molecular Mass
262.6156496
Exact Mass
262.01207516
Charge
0
InChI
InChI=1S/C10H6ClF3N2O/c11-6-1-3-7(4-2-6)16-9(17)5-8(15-16)10(12,13)14/h1-4H,5H2
InChIKey
VYCNIYYTYDWCCK-UHFFFAOYSA-N
Canonic Smiles
FC(C1=NN(C(=O)C1)c1ccc(cc1)Cl)(F)F
Isomeric Smiles
N1(c2ccc(cc2)Cl)N=C(CC1=O)C(F)(F)F
Calculated Properties
JChem
Acid pKa
6.8620224
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.244615
LogD (pH = 7.4)
2.615571
Log P
3.263074
Molar Refractivity
55.3075
Polarizability
20.31152
Polar Surface Area
32.67
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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