Molecule

ID:1968

General Information
Structure
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Molecular Formula
C₄H₉NO₂S
Molecular Mass
135.18476
Exact Mass
135.03539953
Charge
0
InChI
InChI=1S/C4H9NO2S/c1-8-2-3(5)4(6)7/h3H,2,5H2,1H3,(H,6,7)/t3-/m0/s1
InChIKey
IDIDJDIHTAOVLG-VKHMYHEASA-N
Canonic Smiles
CSC[C@@H](C(=O)O)N
Isomeric Smiles
CSC[C@H](N)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-2.41
LogD (pH = 5.5)
-2.40
Log P
-2.40
Rotatable Bonds
3
H Donor
2
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
2.44
Polar Surface Area
63.32
Polarizability
13.42
Molar Refractivity
32.87
LOG S
-0.37
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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