Molecule

ID:1832

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃FN₂O₃S
Molecular Mass
308.3280232
Exact Mass
308.06309151
Charge
0
InChI
InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
InChIKey
ULYMHSXFSKOHGH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)S(=O)(=O)N)NCc1ccccc1F
Isomeric Smiles
c1cc(ccc1C(=O)NCc1ccccc1F)S(=O)(=O)N
Calculated Properties
JChem
Acid pKa
9.949515
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.5207542
LogD (pH = 7.4)
1.5196841
Log P
1.520768
Molar Refractivity
77.02
Polarizability
29.60564
Polar Surface Area
89.26
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.5
LOG S
-4.05
Solubility (Water)
2.78e-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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