Molecule

ID:82306

General Information
Structure
Molecular Formula
C₁₂H₁₇NO₂S
Molecular Mass
239.33388
Exact Mass
239.09799979
Charge
0
InChI
InChI=1S/C12H17NO2S/c14-16(15,12-6-2-1-3-7-12)11-10-13-8-4-5-9-13/h1-3,6-7H,4-5,8-11H2
InChIKey
XPTVKCLAOTZHOT-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(c1ccccc1)CCN1CCCC1
Isomeric Smiles
S(=O)(=O)(c1ccccc1)CCN1CCCC1
Calculated Properties
JChem
Acid pKa
19.20952
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.11171009
LogD (pH = 7.4)
1.3010831
Log P
1.3901856
Molar Refractivity
65.1251
Polarizability
26.308588
Polar Surface Area
37.38
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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