Molecule

ID:97372

General Information
Structure
Molecular Formula
C₁₆H₆F₅NO₂S
Molecular Mass
371.281356
Exact Mass
371.00394054
Charge
0
InChI
InChI=1S/C16H6F5NO2S/c17-9-10(18)12(20)14(13(21)11(9)19)24-16(23)8-3-1-2-7(6-8)15-22-4-5-25-15/h1-6H
InChIKey
KABJROAOKPFXDL-UHFFFAOYSA-N
Canonic Smiles
O=C(c1cccc(c1)c1nccs1)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
Fc1c(c(c(c(c1F)OC(=O)c1cc(ccc1)c1nccs1)F)F)F
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
5.031273
LogD (pH = 7.4)
5.031748
Log P
5.031754
Molar Refractivity
89.2529
Polarizability
29.370691
Polar Surface Area
39.19
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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