Molecule

ID:42626

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₃S
Molecular Mass
299.34432
Exact Mass
299.06161428
Charge
0
InChI
InChI=1S/C16H13NO3S/c1-12-6-8-14(9-7-12)21(19,20)17-10-13(11-18)15-4-2-3-5-16(15)17/h2-11H,1H3
InChIKey
OIPHRFQIBIQGJF-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cn(c2c1cccc2)S(=O)(=O)c1ccc(cc1)C
Isomeric Smiles
S(=O)(=O)(n1cc(c2c1cccc2)C=O)c1ccc(cc1)C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.2273057
LogD (pH = 7.4)
3.2273057
Log P
3.2273057
Molar Refractivity
81.79
Polarizability
32.915688
Polar Surface Area
56.14
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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