Molecule

ID:131258

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅NO₅S
Molecular Mass
297.3269
Exact Mass
297.06709359
Charge
0
InChI
InChI=1S/C13H15NO5S/c1-7-10(15)11(16)12(17)13(18-7)19-9-4-2-8(3-5-9)14-6-20/h2-5,7,10-13,15-17H,1H3
InChIKey
UDYHMLWCTHVMQT-UHFFFAOYSA-N
Canonic Smiles
S=C=Nc1ccc(cc1)OC1OC(C)C(C(C1O)O)O
Isomeric Smiles
CC1C(C(C(C(O1)Oc1ccc(cc1)N=C=S)O)O)O
Calculated Properties
JChem
Acid pKa
12.213623
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.4703453
LogD (pH = 7.4)
1.4703408
Log P
1.4703476
Molar Refractivity
75.7025
Polarizability
29.622023
Polar Surface Area
91.51
Rotatable Bonds
3
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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