Molecule

ID:132189

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₄S
Molecular Mass
167.18356
Exact Mass
167.02522877
Charge
0
InChI
InChI=1S/C4H9NO4S/c5-3(4(6)7)1-2-10(8)9/h3H,1-2,5H2,(H,6,7)(H,8,9)
InChIKey
PDNJLMZEGXHSCU-UHFFFAOYSA-N
Canonic Smiles
OS(=O)CCC(C(=O)O)N
Isomeric Smiles
C(CS(=O)O)C(C(=O)O)N
Calculated Properties
JChem
Acid pKa
1.3099848
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-6.4433546
LogD (pH = 7.4)
-6.6913815
Log P
-3.7824342
Molar Refractivity
34.2711
Polarizability
14.406673
Polar Surface Area
100.62
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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