Molecule

ID:5406

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₄FNO₄S₂
Molecular Mass
391.4364632
Exact Mass
391.03482815
Charge
0
InChI
InChI=1S/C18H14FNO4S2/c1-11-2-8-14(9-3-11)26(23,24)20-15-10-16(25-17(15)18(21)22)12-4-6-13(19)7-5-12/h2-10,20H,1H3,(H,21,22)
InChIKey
DJPFUQBNQLKCAB-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)S(=O)(=O)Nc1cc(sc1C(=O)O)c1ccc(cc1)F
Isomeric Smiles
c1c(ccc(c1)c1cc(c(s1)C(=O)O)NS(=O)(=O)c1ccc(cc1)C)F
Calculated Properties
JChem
Acid pKa
3.822746
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.6491563
LogD (pH = 7.4)
0.9127507
Log P
4.33143
Molar Refractivity
97.2142
Polarizability
38.600376
Polar Surface Area
83.47
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.68
LOG S
-5.26
Solubility (Water)
2.17e-03 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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