Molecule

ID:25416

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₂S
Molecular Mass
297.3715
Exact Mass
297.08234973
Charge
0
InChI
InChI=1S/C17H15NO2S/c1-9-6-10(2)16-12(7-9)13(17(19)20)8-14(18-16)15-5-4-11(3)21-15/h4-8H,1-3H3,(H,19,20)
InChIKey
MYARBKQEYBVYEG-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)c1cc(C(=O)O)c2c(n1)c(C)cc(c2)C
Isomeric Smiles
n1c2c(c(cc1c1sc(cc1)C)C(=O)O)cc(cc2C)C
Calculated Properties
JChem
Acid pKa
3.5890296
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.3641074
LogD (pH = 7.4)
1.9240949
Log P
5.2714105
Molar Refractivity
84.0283
Polarizability
34.197884
Polar Surface Area
50.19
Rotatable Bonds
2
Lipinski's Rule of Five
false
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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