Molecule

ID:128758

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃NO₂S
Molecular Mass
281.41362
Exact Mass
281.14494998
Charge
0
InChI
InChI=1S/C15H23NO2S/c1-3-9-16-10-5-7-14(12-16)13-6-4-8-15(11-13)19(2,17)18/h4,6,8,11,14H,3,5,7,9-10,12H2,1-2H3/t14-/m1/s1
InChIKey
GZVBVBMMNFIXGE-CQSZACIVSA-N
Canonic Smiles
CCCN1CCC[C@H](C1)c1cccc(c1)S(=O)(=O)C
Isomeric Smiles
CCCN1CCC[C@H](C1)c1cc(ccc1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.697733
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
0.45304558
LogD (pH = 7.4)
2.001642
Log P
2.2589512
Molar Refractivity
79.9729
Polarizability
31.75456
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
References
Bioactivity
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