Molecule
ID:101960
General Information
Molecular Formula
C₁₆H₁₉NO₃S
Molecular Mass
305.39196
Exact Mass
305.10856447
Charge
0
InChI
InChI=1S/C16H19NO3S/c1-12-14(16(19)20)11-15(13-5-3-2-4-6-13)17(12)7-9-21-10-8-18/h2-6,11,18H,7-10H2,1H3,(H,19,20)
InChIKey
ZRGONDPMOQPTPL-UHFFFAOYSA-N
Canonic Smiles
OCCSCCn1c(cc(c1C)C(=O)O)c1ccccc1
Isomeric Smiles
c1(c(n(c(c1)c1ccccc1)CCSCCO)C)C(=O)O
Calculated Properties
JChem
Acid pKa
3.3801467
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.4372121
LogD (pH = 7.4)
-0.86409026
Log P
2.5437584
Molar Refractivity
86.7545
Polarizability
34.032906
Polar Surface Area
62.46
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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