Molecule

ID:58722

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃NO₅S
Molecular Mass
295.31102
Exact Mass
295.05144352
Charge
0
InChI
InChI=1S/C13H13NO5S/c1-7-10(12(15)16)14-13(20-7)19-9-6-4-5-8(17-2)11(9)18-3/h4-6H,1-3H3,(H,15,16)
InChIKey
FXMHMRZXFBZIMF-UHFFFAOYSA-N
Canonic Smiles
COc1c(cccc1OC)Oc1sc(c(n1)C(=O)O)C
Isomeric Smiles
c1(nc(sc1C)Oc1c(c(OC)ccc1)OC)C(=O)O
Calculated Properties
JChem
Acid pKa
2.970861
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
0.70140845
LogD (pH = 7.4)
-0.2874302
Log P
3.1905272
Molar Refractivity
71.8474
Polarizability
27.7297
Polar Surface Area
77.88
Rotatable Bonds
5
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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