Molecule

ID:13037

General Information
Structure
MolImage
Molecular Formula
C₆H₉NO₃S
Molecular Mass
175.20556
Exact Mass
175.03031415
Charge
0
InChI
InChI=1S/C6H9NO3S/c1-4(8)7-3-11-2-5(7)6(9)10/h5H,2-3H2,1H3,(H,9,10)
InChIKey
WXTBYSIPOKXCPM-UHFFFAOYSA-N
Canonic Smiles
CC(=O)N1CSCC1C(=O)O
Isomeric Smiles
C1(N(CSC1)C(=O)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.6729527
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.4517303
LogD (pH = 7.4)
-3.942964
Log P
-0.6267953
Molar Refractivity
40.39
Polarizability
15.969985
Polar Surface Area
57.61
Rotatable Bonds
1
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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