Molecule

ID:25376

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃NO₂S
Molecular Mass
283.34492
Exact Mass
283.06669966
Charge
0
InChI
InChI=1S/C16H13NO2S/c1-9-4-3-5-11-12(16(18)19)8-13(17-15(9)11)14-7-6-10(2)20-14/h3-8H,1-2H3,(H,18,19)
InChIKey
DAUUCPUROGRAHL-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)ccc2
Isomeric Smiles
n1c2c(c(cc1c1sc(cc1)C)C(=O)O)cccc2C
Calculated Properties
JChem
Acid pKa
3.5758576
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8382974
LogD (pH = 7.4)
1.4063137
Log P
4.7579894
Molar Refractivity
78.9871
Polarizability
32.4338
Polar Surface Area
50.19
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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