Molecule

ID:38915

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₉NO₆S
Molecular Mass
401.43296
Exact Mass
401.09330833
Charge
0
InChI
InChI=1S/C20H19NO6S/c22-18(23)11-28-10-17(19(24)25)21-20(26)27-9-16-14-7-3-1-5-12(14)13-6-2-4-8-15(13)16/h1-8,16-17H,9-11H2,(H,21,26)(H,22,23)(H,24,25)/t17-/m0/s1
InChIKey
XBOWICHXMBVKIH-KRWDZBQOSA-N
Canonic Smiles
OC(=O)CSC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
Isomeric Smiles
[C@H](CSCC(=O)O)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
Calculated Properties
JChem
Acid pKa
3.2814844
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.0799379
LogD (pH = 7.4)
-3.9915879
Log P
2.6475277
Molar Refractivity
103.1866
Polarizability
41.27986
Polar Surface Area
112.93
Rotatable Bonds
9
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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