Molecule

ID:43360

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅NO₅S
Molecular Mass
309.3376
Exact Mass
309.06709359
Charge
0
InChI
InChI=1S/C14H15NO5S/c1-4-20-14(17)11-12(16)15-13(21-11)8-5-6-9(18-2)10(7-8)19-3/h5-7,16H,4H2,1-3H3
InChIKey
ROHANHYAOAFXAH-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)c1ccc(c(c1)OC)OC
Isomeric Smiles
c1(c(nc(s1)c1cc(c(cc1)OC)OC)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.371405
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.775077
LogD (pH = 7.4)
3.7746358
Log P
3.7750828
Molar Refractivity
88.1468
Polarizability
30.379772
Polar Surface Area
77.88
Rotatable Bonds
6
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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