Molecule

ID:40162

General Information
Structure
MolImage
Molecular Formula
C₁₄H₈F₅NO₄S
Molecular Mass
381.274636
Exact Mass
381.00941984
Charge
0
InChI
InChI=1S/C14H8F5NO4S/c1-6(21)20-7-2-4-8(5-3-7)25(22,23)24-14-12(18)10(16)9(15)11(17)13(14)19/h2-5H,1H3,(H,20,21)
InChIKey
CBRMRUOIHTWWJI-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Nc1ccc(cc1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(c(c(c(c(c1F)F)F)F)F)OS(=O)(=O)c1ccc(NC(=O)C)cc1
Calculated Properties
JChem
Acid pKa
13.338657
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1412919
LogD (pH = 7.4)
3.1412914
Log P
3.1412919
Molar Refractivity
76.8854
Polarizability
28.713892
Polar Surface Area
72.47
Rotatable Bonds
4
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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