Molecule

ID:4005

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₂S
Molecular Mass
135.18476
Exact Mass
135.03539953
Charge
0
InChI
InChI=1S/C4H9NO2S/c5-3(1-2-8)4(6)7/h3,8H,1-2,5H2,(H,6,7)/t3-/m0/s1
InChIKey
FFFHZYDWPBMWHY-VKHMYHEASA-N
Canonic Smiles
N[C@H](C(=O)O)CCS
Isomeric Smiles
N[C@@H](CCS)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.61
LogD (pH = 5.5)
-2.58
Log P
-2.58
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.46
Polar Surface Area
63.32
Polarizability
13.45
Molar Refractivity
32.94
LOG S
-0.39
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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