Molecule
ID:7135
General Information
Molecular Formula
C₈H₄ClF₄NO
Molecular Mass
241.5700728
Exact Mass
240.99175431
Charge
0
InChI
InChI=1S/C8H4ClF4NO/c9-5-2-3(8(11,12)13)1-4(6(5)10)7(14)15/h1-2H,(H2,14,15)
InChIKey
ITROXMKOCKYPDM-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(cc(c1F)Cl)C(F)(F)F
Isomeric Smiles
c1(cc(c(c(c1)C(=O)N)F)Cl)C(F)(F)F
Calculated Properties
JChem
Acid pKa
12.089189
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.4484813
LogD (pH = 7.4)
2.4484892
Log P
2.4484813
Molar Refractivity
46.1313
Polarizability
16.439804
Polar Surface Area
43.09
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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