Molecule

ID:113514

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂FNO₅S
Molecular Mass
349.3335832
Exact Mass
349.04202171
Charge
0
InChI
InChI=1S/C16H12FNO5S/c1-9-15(16(19)20)13-8-11(4-7-14(13)23-9)18-24(21,22)12-5-2-10(17)3-6-12/h2-8,18H,1H3,(H,19,20)
InChIKey
XFSNTYITJPDVTQ-UHFFFAOYSA-N
Canonic Smiles
Fc1ccc(cc1)S(=O)(=O)Nc1ccc2c(c1)c(C(=O)O)c(o2)C
Isomeric Smiles
c1(c(oc2c1cc(NS(=O)(=O)c1ccc(cc1)F)cc2)C)C(=O)O
Calculated Properties
JChem
Acid pKa
4.123496
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.227029
LogD (pH = 7.4)
-0.5713717
Log P
2.6198807
Molar Refractivity
84.3536
Polarizability
33.40631
Polar Surface Area
96.61
Rotatable Bonds
3
Lipinski's Rule of Five
true
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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