Molecule

ID:27509

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₃NO₂S
Molecular Mass
259.32352
Exact Mass
259.06669966
Charge
0
InChI
InChI=1S/C14H13NO2S/c1-9-3-8-13(18-9)14(17)15-12-6-4-11(5-7-12)10(2)16/h3-8H,1-2H3,(H,15,17)
InChIKey
NSCWQTCBOKFVNE-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(s1)C(=O)Nc1ccc(cc1)C(=O)C
Isomeric Smiles
c1(C(=O)Nc2ccc(C(=O)C)cc2)sc(cc1)C
Calculated Properties
JChem
Acid pKa
10.621247
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1815171
LogD (pH = 7.4)
3.1812725
Log P
3.1815202
Molar Refractivity
73.9405
Polarizability
27.107437
Polar Surface Area
46.17
Rotatable Bonds
3
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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