Molecule

ID:86099

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₇NO₅S
Molecular Mass
347.38558
Exact Mass
347.08274365
Charge
0
InChI
InChI=1S/C17H17NO5S/c1-2-22-17(19)12-7-13-9-21-11-23-16(13)14(8-12)10-24-15-5-3-4-6-18(15)20/h3-8H,2,9-11H2,1H3
InChIKey
GLXSRKWTMDXDOF-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cc(CSc2cccc[n+]2[O-])c2c(c1)COCO2
Isomeric Smiles
[n+]1(ccccc1SCc1cc(cc2c1OCOC2)C(=O)OCC)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
2.3681724
LogD (pH = 7.4)
2.3681731
Log P
2.3681731
Molar Refractivity
91.8778
Polarizability
35.008553
Polar Surface Area
70.22
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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