Molecule

ID:57041

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₂S
Molecular Mass
297.3715
Exact Mass
297.08234973
Charge
0
InChI
InChI=1S/C17H15NO2S/c1-9-4-5-15-13(6-9)14(17(19)20)8-16(18-15)12-7-10(2)21-11(12)3/h4-8H,1-3H3,(H,19,20)
InChIKey
GYXOTEIZJASUHV-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(c(s1)C)c1nc2ccc(cc2c(c1)C(=O)O)C
Isomeric Smiles
c1(ccc2c(c1)c(cc(n2)c1c(sc(c1)C)C)C(=O)O)C
Calculated Properties
JChem
Acid pKa
3.5778728
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.486337
LogD (pH = 7.4)
2.0550926
Log P
5.407144
Molar Refractivity
84.2593
Polarizability
34.18794
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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