Molecule

ID:74183

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₇NO₂S
Molecular Mass
275.36598
Exact Mass
275.09799979
Charge
0
InChI
InChI=1S/C15H17NO2S/c1-11-13(15(17)18)10-14(16(11)8-9-19-2)12-6-4-3-5-7-12/h3-7,10H,8-9H2,1-2H3,(H,17,18)
InChIKey
CRMIMMZBNCPQQD-UHFFFAOYSA-N
Canonic Smiles
CSCCn1c(cc(c1C)C(=O)O)c1ccccc1
Isomeric Smiles
n1(CCSC)c(cc(c1C)C(=O)O)c1ccccc1
Calculated Properties
JChem
Acid pKa
3.3801467
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.3869996
LogD (pH = 7.4)
0.08569718
Log P
3.4935458
Molar Refractivity
80.259
Polarizability
31.583529
Polar Surface Area
42.23
Rotatable Bonds
5
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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