Molecule

ID:3446

General Information
Structure
MolImage
Molecular Formula
C₅H₈F₃NO₂S
Molecular Mass
203.1827296
Exact Mass
203.02278416
Charge
0
InChI
InChI=1S/C5H8F3NO2S/c6-5(7,8)12-2-1-3(9)4(10)11/h3H,1-2,9H2,(H,10,11)/t3-/m0/s1
InChIKey
YLJLTSVBCXYTQK-VKHMYHEASA-N
Canonic Smiles
OC(=O)[C@H](CCSC(F)(F)F)N
Isomeric Smiles
N[C@@H](CCSC(F)(F)F)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5931906
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.8493528
LogD (pH = 7.4)
-0.8525013
Log P
-0.8494106
Molar Refractivity
37.8126
Polarizability
14.762212
Polar Surface Area
63.32
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-1.93
LOG S
-1.2
Solubility (Water)
1.28e+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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