Molecule

ID:96059

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆FNO₅S
Molecular Mass
305.3225432
Exact Mass
305.07332184
Charge
0
InChI
InChI=1S/C12H16FNO5S/c1-3-4-10(12(15)16)14-20(17,18)8-5-6-11(19-2)9(13)7-8/h5-7,10,14H,3-4H2,1-2H3,(H,15,16)
InChIKey
IZUGHSSVIHUXDW-UHFFFAOYSA-N
Canonic Smiles
CCCC(C(=O)O)NS(=O)(=O)c1ccc(c(c1)F)OC
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)OC)F)NC(C(=O)O)CCC
Calculated Properties
JChem
Acid pKa
2.8468952
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.79806983
LogD (pH = 7.4)
-1.6905632
Log P
1.801822
Molar Refractivity
69.4957
Polarizability
27.71717
Polar Surface Area
92.7
Rotatable Bonds
6
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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