Molecule

ID:38918

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₉NO₄S
Molecular Mass
357.42346
Exact Mass
357.10347909
Charge
0
InChI
InChI=1S/C19H19NO4S/c1-25-11-17(18(21)22)20-19(23)24-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,16-17H,10-11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
InChIKey
SKNJDZVHMNQAGO-KRWDZBQOSA-N
Canonic Smiles
CSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.7473087
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
1.7277799
LogD (pH = 7.4)
0.19508782
Log P
3.4808784
Molar Refractivity
96.9544
Polarizability
38.89645
Polar Surface Area
75.63
Rotatable Bonds
7
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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