Molecule

ID:11501

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₇NO₃S
Molecular Mass
231.31188
Exact Mass
231.09291441
Charge
0
InChI
InChI=1S/C10H17NO3S/c1-8-2-4-11(5-3-8)9(12)6-15-7-10(13)14/h8H,2-7H2,1H3,(H,13,14)
InChIKey
PYMSAOVFQJDATH-UHFFFAOYSA-N
Canonic Smiles
CC1CCN(CC1)C(=O)CSCC(=O)O
Isomeric Smiles
N1(C(=O)CSCC(=O)O)CCC(CC1)C
Calculated Properties
JChem
Acid pKa
4.1482277
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.033127
LogD (pH = 7.4)
-2.7333326
Log P
0.33467308
Molar Refractivity
59.6623
Polarizability
23.261786
Polar Surface Area
57.61
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
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Molecule Details
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References
Bioactivity
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