Molecule

ID:25640

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₅NO₂S
Molecular Mass
297.3715
Exact Mass
297.08234973
Charge
0
InChI
InChI=1S/C17H15NO2S/c1-3-11-5-6-14-12(8-11)13(17(19)20)9-15(18-14)16-7-4-10(2)21-16/h4-9H,3H2,1-2H3,(H,19,20)
InChIKey
QEZISVVOJJLAKD-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc2c(c1)c(cc(n2)c1ccc(s1)C)C(=O)O
Isomeric Smiles
c1(c2c(nc(c3sc(cc3)C)c1)ccc(c2)CC)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5713558
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.2782035
LogD (pH = 7.4)
1.849265
Log P
5.202558
Molar Refractivity
83.5881
Polarizability
34.27776
Polar Surface Area
50.19
Rotatable Bonds
3
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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