Molecule

ID:76722

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₉NO₆S
Molecular Mass
365.40086
Exact Mass
365.09330833
Charge
0
InChI
InChI=1S/C17H19NO6S/c1-23-15-7-6-12(10-16(15)24-2)8-9-18-25(21,22)14-5-3-4-13(11-14)17(19)20/h3-7,10-11,18H,8-9H2,1-2H3,(H,19,20)
InChIKey
KFXRJLCUOYZYCO-UHFFFAOYSA-N
Canonic Smiles
COc1cc(CCNS(=O)(=O)c2cccc(c2)C(=O)O)ccc1OC
Isomeric Smiles
S(=O)(=O)(c1cccc(c1)C(=O)O)NCCc1cc(c(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
3.745396
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
0.40337458
LogD (pH = 7.4)
-1.1288633
Log P
2.1583273
Molar Refractivity
92.6628
Polarizability
36.307076
Polar Surface Area
101.93
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
No Data Available
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Molecule Details
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References
Bioactivity
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