Molecule

ID:40676

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₂F₅NO₃S
Molecular Mass
417.349796
Exact Mass
417.04580535
Charge
0
InChI
InChI=1S/C18H12F5NO3S/c1-24(2)11-7-3-6-10-9(11)5-4-8-12(10)28(25,26)27-18-16(22)14(20)13(19)15(21)17(18)23/h3-8H,1-2H3
InChIKey
MSIKOYZKWLXDEG-UHFFFAOYSA-N
Canonic Smiles
CN(c1cccc2c1cccc2S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F)C
Isomeric Smiles
S(=O)(=O)(Oc1c(c(c(c(c1F)F)F)F)F)c1c2c(c(N(C)C)ccc2)ccc1
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
4.95406
LogD (pH = 7.4)
5.000477
Log P
5.001102
Molar Refractivity
92.9012
Polarizability
35.696384
Polar Surface Area
46.61
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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