Molecule

ID:34432

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃NO₃S
Molecular Mass
215.26942
Exact Mass
215.06161428
Charge
0
InChI
InChI=1S/C9H13NO3S/c1-4-12-8(11)7-6(3)10-9(14-7)13-5-2/h4-5H2,1-3H3
InChIKey
DLLGPMLSJYMNKL-UHFFFAOYSA-N
Canonic Smiles
CCOc1nc(c(s1)C(=O)OCC)C
Isomeric Smiles
O(c1nc(c(s1)C(=O)OCC)C)CC
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1395197
LogD (pH = 7.4)
2.1395197
Log P
2.1395197
Molar Refractivity
53.101
Polarizability
20.615618
Polar Surface Area
48.42
Rotatable Bonds
5
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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