Molecule

ID:115240

General Information
Structure
MolImage
Molecular Formula
C₄H₉NO₄S
Molecular Mass
167.18356
Exact Mass
167.02522877
Charge
0
InChI
InChI=1S/C4H9NO4S/c1-5(3-4(6)7)10(2,8)9/h3H2,1-2H3,(H,6,7)
InChIKey
BJJBJDSBYILUDE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(S(=O)(=O)C)C
Isomeric Smiles
S(=O)(=O)(N(CC(=O)O)C)C
Calculated Properties
JChem
Acid pKa
3.1754017
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-3.9102793
LogD (pH = 7.4)
-5.059584
Log P
-1.6099141
Molar Refractivity
33.9449
Polarizability
14.1665325
Polar Surface Area
74.68
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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