Molecule

ID:3065

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₁FN₂OS
Molecular Mass
238.2812432
Exact Mass
238.0576122
Charge
0
InChI
InChI=1S/C11H11FN2OS/c12-8-1-2-9-7(5-8)6-10(14-9)11(15)13-3-4-16/h1-2,5-6,14,16H,3-4H2,(H,13,15)
InChIKey
JFUIHGAGFMFNRD-UHFFFAOYSA-N
Canonic Smiles
SCCNC(=O)c1cc2c([nH]1)ccc(c2)F
Isomeric Smiles
Fc1cc2c(cc1)[nH]c(c2)C(=O)NCCS
Calculated Properties
JChem
Acid pKa
10.069475
H Acceptors
1
H Donor
3
LogD (pH = 5.5)
1.6143763
LogD (pH = 7.4)
1.6135256
Log P
1.6143872
Molar Refractivity
63.6884
Polarizability
24.763523
Polar Surface Area
44.89
Rotatable Bonds
3
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.22
LOG S
-3.96
Solubility (Water)
2.62e-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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