Molecule

ID:26423

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₉NO₄S
Molecular Mass
321.39136
Exact Mass
321.10347909
Charge
0
InChI
InChI=1S/C16H19NO4S/c1-4-7-21-16(18)14-11(9-22-15(14)17)10-5-6-12(19-2)13(8-10)20-3/h5-6,8-9H,4,7,17H2,1-3H3
InChIKey
HVRIAMFZKQLRLY-UHFFFAOYSA-N
Canonic Smiles
CCCOC(=O)c1c(N)scc1c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(csc1N)c1cc(c(cc1)OC)OC)C(=O)OCCC
Calculated Properties
JChem
Acid pKa
17.594929
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.955448
LogD (pH = 7.4)
3.955448
Log P
3.955448
Molar Refractivity
86.3846
Polarizability
34.218384
Polar Surface Area
70.78
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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