Molecule
ID:122194
General Information
Molecular Formula
C₁₆H₁₈O₂S
Molecular Mass
274.37792
Exact Mass
274.10275082
Charge
0
InChI
InChI=1S/C16H18O2S/c1-10-9-13(15(17)18)19-14(10)11-5-7-12(8-6-11)16(2,3)4/h5-9H,1-4H3,(H,17,18)
InChIKey
PPOWKZVFZODKAT-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(sc1c1ccc(cc1)C(C)(C)C)C(=O)O
Isomeric Smiles
s1c(c(cc1C(=O)O)C)c1ccc(C(C)(C)C)cc1
Calculated Properties
JChem
Acid pKa
3.3485043
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1093888
LogD (pH = 7.4)
1.8307528
Log P
5.246119
Molar Refractivity
78.8315
Polarizability
31.327496
Polar Surface Area
37.3
Rotatable Bonds
3
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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