Molecule

ID:4418

General Information
Structure
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Molecular Formula
C₅H₉NO₃S
Molecular Mass
163.19486
Exact Mass
163.03031415
Charge
0
InChI
InChI=1S/C5H9NO3S/c1-3(7)6-4(2-10)5(8)9/h4,10H,2H2,1H3,(H,6,7)(H,8,9)/t4-/m0/s1
InChIKey
PWKSKIMOESPYIA-BYPYZUCNSA-N
Canonic Smiles
SC[C@@H](C(=O)O)NC(=O)C
Isomeric Smiles
SC[C@H](NC(=O)C)C(=O)O
Calculated Properties
JChem
LogD (pH = 7.4)
-4.10
LogD (pH = 5.5)
-2.40
Log P
-0.71
Rotatable Bonds
3
H Donor
3
H Acceptors
3
Lipinski's Rule of Five
true
Acid pKa
3.82
Polar Surface Area
66.40
Polarizability
15.47
Molar Refractivity
37.67
LOG S
-0.69
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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