Molecule

ID:95047

General Information
Structure
Molecular Formula
C₉H₆ClF₃O
Molecular Mass
222.5915496
Exact Mass
222.00592715
Charge
0
InChI
InChI=1S/C9H6ClF3O/c1-5-4-6(2-3-7(5)10)8(14)9(11,12)13/h2-4H,1H3
InChIKey
ZJBYBUSSCVQOMY-UHFFFAOYSA-N
Canonic Smiles
O=C(C(F)(F)F)c1ccc(c(c1)C)Cl
Isomeric Smiles
O=C(c1cc(c(cc1)Cl)C)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.780688
LogD (pH = 7.4)
3.780688
Log P
3.780688
Molar Refractivity
47.317
Polarizability
17.18795
Polar Surface Area
17.07
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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