Molecule

ID:81921

General Information
Structure
MolImage
Molecular Formula
C₉H₁₅NO₃S
Molecular Mass
217.2853
Exact Mass
217.07726435
Charge
0
InChI
InChI=1S/C9H15NO3S/c1-8(2)6(7(12)13)10(5-11)9(3,4)14-8/h5-6H,1-4H3,(H,12,13)
InChIKey
QEIKJZZSMZXSAI-UHFFFAOYSA-N
Canonic Smiles
O=CN1C(C(=O)O)C(SC1(C)C)(C)C
Isomeric Smiles
N1(C(C(SC1(C)C)(C)C)C(=O)O)C=O
Calculated Properties
JChem
Acid pKa
3.9512813
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-0.9553069
LogD (pH = 7.4)
-2.5853362
Log P
0.6010148
Molar Refractivity
54.5782
Polarizability
21.437212
Polar Surface Area
57.61
Rotatable Bonds
1
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
No Data Available
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Molecule Details
References
Bioactivity
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