Molecule

ID:83334

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₅NO₃S
Molecular Mass
289.3495
Exact Mass
289.07726435
Charge
0
InChI
InChI=1S/C15H15NO3S/c17-20(18,19)13-12-16-10-8-15(9-11-16)7-6-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKey
NTHYLTRINRHSCI-UHFFFAOYSA-N
Canonic Smiles
[O-]S(=O)(=O)CC[n+]1ccc(cc1)/C=C/c1ccccc1
Isomeric Smiles
S(=O)(=O)(CC[n+]1ccc(cc1)/C=C/c1ccccc1)[O-]
Calculated Properties
JChem
Acid pKa
-1.6647508
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-3.0040617
LogD (pH = 7.4)
-3.004062
Log P
-1.8276632
Molar Refractivity
79.0759
Polarizability
31.027477
Polar Surface Area
61.08
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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