Molecule

ID:17628

General Information
Structure
MolImage
Molecular Formula
C₇H₁₃NO₄S
Molecular Mass
207.24742
Exact Mass
207.0565289
Charge
0
InChI
InChI=1S/C7H13NO4S/c1-8(4-7(9)10)6-2-3-13(11,12)5-6/h6H,2-5H2,1H3,(H,9,10)
InChIKey
YKGBSBFRRDPBPB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CN(C1CCS(=O)(=O)C1)C
Isomeric Smiles
C1(N(CC(=O)O)C)CS(=O)(=O)CC1
Calculated Properties
JChem
Acid pKa
0.9983723
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-4.2505813
LogD (pH = 7.4)
-4.4737344
Log P
-4.2468324
Molar Refractivity
46.6237
Polarizability
19.248074
Polar Surface Area
74.68
Rotatable Bonds
3
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
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Molecule Details
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References
Bioactivity
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