Molecule

ID:11508

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃S
Molecular Mass
217.2853
Exact Mass
217.07726435
Charge
0
InChI
InChI=1S/C9H15NO3S/c11-8(6-14-7-9(12)13)10-4-2-1-3-5-10/h1-7H2,(H,12,13)
InChIKey
FKLFIGFFMAEGRD-UHFFFAOYSA-N
Canonic Smiles
O=C(N1CCCCC1)CSCC(=O)O
Isomeric Smiles
N1(C(=O)CSCC(=O)O)CCCCC1
Calculated Properties
JChem
Acid pKa
4.3064413
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-1.1708629
LogD (pH = 7.4)
-2.9106405
Log P
0.04765398
Molar Refractivity
55.1137
Polarizability
21.433939
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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