Molecule

ID:79073

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃NO₃S
Molecular Mass
287.33362
Exact Mass
287.06161428
Charge
0
InChI
InChI=1S/C15H13NO3S/c1-12-2-8-15(9-3-12)20(17,18)19-14-6-4-13(5-7-14)10-11-16/h2-9H,10H2,1H3
InChIKey
HYACJSQRJBCQDO-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(cc1)OS(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(c1ccc(cc1)C)Oc1ccc(cc1)CC#N
Calculated Properties
JChem
Acid pKa
13.872388
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.3991902
LogD (pH = 7.4)
3.3991902
Log P
3.3991902
Molar Refractivity
76.2685
Polarizability
30.008001
Polar Surface Area
67.16
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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