Molecule

ID:4118

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁F₃N₂O₃S
Molecular Mass
344.3089496
Exact Mass
344.04424788
Charge
0
InChI
InChI=1S/C14H11F3N2O3S/c15-11-6-3-9(12(16)13(11)17)7-19-14(20)8-1-4-10(5-2-8)23(18,21)22/h1-6H,7H2,(H,19,20)(H2,18,21,22)
InChIKey
AANTYZRUJFNZFI-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccc(c(c1F)F)F
Isomeric Smiles
c1cc(ccc1C(=O)NCc1c(c(c(cc1)F)F)F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.9495125
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.8061582
LogD (pH = 7.4)
1.8050879
Log P
1.8061719
Molar Refractivity
77.4528
Polarizability
29.196627
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.24
LOG S
-4.43
Solubility (Water)
1.27e-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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