Molecule

ID:3459

General Information
Structure
MolImage
Molecular Formula
C₅H₉F₂NO₂S
Molecular Mass
185.1922664
Exact Mass
185.03220597
Charge
0
InChI
InChI=1S/C5H9F2NO2S/c6-5(7)11-2-1-3(8)4(9)10/h3,5H,1-2,8H2,(H,9,10)/t3-/m0/s1
InChIKey
YHBNXKYHZMAFED-VKHMYHEASA-N
Canonic Smiles
FC(SCC[C@@H](C(=O)O)N)F
Isomeric Smiles
N[C@@H](CCSC(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.9532957
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1302476
LogD (pH = 7.4)
-1.1333388
Log P
-1.130266
Molar Refractivity
37.7638
Polarizability
14.794608
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.05
LOG S
-0.93
Solubility (Water)
2.16e+01 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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