Molecule

ID:108008

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₃S
Molecular Mass
291.36538
Exact Mass
291.09291441
Charge
0
InChI
InChI=1S/C15H17NO3S/c1-2-16(14-8-4-3-5-9-14)12-13-7-6-10-15(11-13)20(17,18)19/h3-11H,2,12H2,1H3,(H,17,18,19)
InChIKey
BQGRVFPPZJPWPB-UHFFFAOYSA-N
Canonic Smiles
CCN(c1ccccc1)Cc1cccc(c1)S(=O)(=O)O
Isomeric Smiles
CCN(Cc1cccc(c1)S(=O)(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
-1.9966276
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1772106
LogD (pH = 7.4)
0.97057223
Log P
2.2983503
Molar Refractivity
80.4703
Polarizability
31.151613
Polar Surface Area
57.61
Rotatable Bonds
5
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
References
Bioactivity
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