Molecule

ID:98820

General Information
Structure
MolImage
Molecular Formula
C₉H₄ClF₅N₂O
Molecular Mass
286.585876
Exact Mass
285.99323154
Charge
0
InChI
InChI=1S/C9H4ClF5N2O/c10-8(11,12)7-16-5-2-1-4(3-6(5)17-7)18-9(13,14)15/h1-3H,(H,16,17)
InChIKey
SHXHONMRDHHHDV-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc2c(c1)nc([nH]2)C(Cl)(F)F)(F)F
Isomeric Smiles
[nH]1c2ccc(cc2nc1C(F)(F)Cl)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
9.823593
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.148794
LogD (pH = 7.4)
4.1512127
Log P
4.1526957
Molar Refractivity
48.3245
Polarizability
20.127802
Polar Surface Area
37.91
Rotatable Bonds
3
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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