Molecule

ID:2338

General Information
Structure
MolImage
Molecular Formula
C₁₄H₉F₅N₂O₃S
Molecular Mass
380.289876
Exact Mass
380.02540426
Charge
0
InChI
InChI=1S/C14H9F5N2O3S/c15-9-8(10(16)12(18)13(19)11(9)17)5-21-14(22)6-1-3-7(4-2-6)25(20,23)24/h1-4H,5H2,(H,21,22)(H2,20,23,24)
InChIKey
LRKSHOLYETXPGY-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1cc(ccc1C(=O)NCc1c(c(c(c(c1F)F)F)F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.949466
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.091562
LogD (pH = 7.4)
2.0904918
Log P
2.0915759
Molar Refractivity
77.8856
Polarizability
28.9405
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.66
LOG S
-4.43
Solubility (Water)
1.42e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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