Molecule

ID:2211

General Information
Structure
MolImage
Molecular Formula
C₅H₉NO₄S
Molecular Mass
179.19426
Exact Mass
179.02522877
Charge
0
InChI
InChI=1S/C5H9NO4S/c6-3(5(9)10)1-11-2-4(7)8/h3H,1-2,6H2,(H,7,8)(H,9,10)/t3-/m0/s1
InChIKey
GBFLZEXEOZUWRN-VKHMYHEASA-N
Canonic Smiles
OC(=O)CSC[C@@H](C(=O)O)N
Isomeric Smiles
N[C@@H](CSCC(=O)O)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-6.37
LogD (pH = 5.5)
-4.70
Log P
-3.30
Rotatable Bonds
5
H Donor
3
H Acceptors
5
Lipinski's Rule of Five
true
Acid pKa
1.84
Polar Surface Area
100.62
Polarizability
16.70
Molar Refractivity
39.11
LOG S
-0.49
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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