Molecule

ID:78984

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₅NO₂S
Molecular Mass
225.3073
Exact Mass
225.08234973
Charge
0
InChI
InChI=1S/C11H15NO2S/c1-2-3-4-8-15-10-9(11(13)14)6-5-7-12-10/h5-7H,2-4,8H2,1H3,(H,13,14)
InChIKey
KBLCPQKUAQPOQS-UHFFFAOYSA-N
Canonic Smiles
CCCCCSc1ncccc1C(=O)O
Isomeric Smiles
n1c(c(ccc1)C(=O)O)SCCCCC
Calculated Properties
JChem
Acid pKa
3.7043962
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.4580516
LogD (pH = 7.4)
-0.022327406
Log P
3.1451182
Molar Refractivity
62.7535
Polarizability
24.032246
Polar Surface Area
50.19
Rotatable Bonds
6
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
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References
Bioactivity
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