Molecule
ID:122535
General Information
Molecular Formula
C₁₄H₁₅NO₅S
Molecular Mass
309.3376
Exact Mass
309.06709359
Charge
0
InChI
InChI=1S/C14H15NO5S/c1-18-10-4-8(5-11(19-2)13(10)20-3)14-15-9(7-21-14)6-12(16)17/h4-5,7H,6H2,1-3H3,(H,16,17)
InChIKey
AWBVQATVMBXAEM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)c1scc(n1)CC(=O)O
Isomeric Smiles
c1(nc(CC(=O)O)cs1)c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
3.647313
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.32870448
LogD (pH = 7.4)
-1.1293974
Log P
2.0595973
Molar Refractivity
86.6932
Polarizability
30.206982
Polar Surface Area
77.88
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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