Molecule

ID:67828

General Information
Structure
Molecular Formula
C₁₀H₁₁NO₂S
Molecular Mass
209.26484
Exact Mass
209.0510496
Charge
0
InChI
InChI=1S/C10H11NO2S/c1-8-4-6-10(7-5-8)14(12,13)9(2)11-3/h4-7,9H,1-2H3
InChIKey
NGOUPILQFWOEET-UHFFFAOYSA-N
Canonic Smiles
CC(S(=O)(=O)c1ccc(cc1)C)[N+]#[C-]
Isomeric Smiles
C(S(=O)(=O)c1ccc(C)cc1)(C)[N+]#[C-]
Calculated Properties
JChem
Acid pKa
15.613632
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
-0.2356509
LogD (pH = 7.4)
-0.2356509
Log P
-0.2356509
Molar Refractivity
64.1416
Polarizability
22.08035
Polar Surface Area
38.5
Rotatable Bonds
2
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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