Molecule

ID:62300

General Information
Structure
Molecular Formula
C₇H₁₃NO₄S
Molecular Mass
207.24742
Exact Mass
207.0565289
Charge
0
InChI
InChI=1S/C7H13NO4S/c1-2-13(11,12)8-4-3-6(5-8)7(9)10/h6H,2-5H2,1H3,(H,9,10)
InChIKey
MRLYGGDJGQZKLO-UHFFFAOYSA-N
Canonic Smiles
CCS(=O)(=O)N1CCC(C1)C(=O)O
Isomeric Smiles
S(=O)(=O)(N1CC(C(=O)O)CC1)CC
Calculated Properties
JChem
Acid pKa
3.8041294
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.4926581
LogD (pH = 7.4)
-4.054932
Log P
-0.79445076
Molar Refractivity
46.3596
Polarizability
18.890009
Polar Surface Area
74.68
Rotatable Bonds
2
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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