Molecule

ID:26288

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₂S
Molecular Mass
199.27002
Exact Mass
199.06669966
Charge
0
InChI
InChI=1S/C9H13NO2S/c1-4-6-5(2)13-8(10)7(6)9(11)12-3/h4,10H2,1-3H3
InChIKey
ODDNCALHGKYZJB-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1c(N)sc(c1CC)C
Isomeric Smiles
c1(c(sc(c1CC)C)N)C(=O)OC
Calculated Properties
JChem
Acid pKa
18.7359
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3480856
LogD (pH = 7.4)
3.3480856
Log P
3.3480856
Molar Refractivity
53.7479
Polarizability
19.952904
Polar Surface Area
52.32
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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