Molecule

ID:43361

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S₂
Molecular Mass
255.31336
Exact Mass
255.00238515
Charge
0
InChI
InChI=1S/C10H9NO3S2/c1-2-14-10(13)7-8(12)11-9(16-7)6-4-3-5-15-6/h3-5,12H,2H2,1H3
InChIKey
PJRXOHCXRAOUSM-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1sc(nc1O)c1cccs1
Isomeric Smiles
c1(c(nc(s1)c1sccc1)O)C(=O)OCC
Calculated Properties
JChem
Acid pKa
10.251807
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.867566
LogD (pH = 7.4)
3.8669853
Log P
3.8675735
Molar Refractivity
72.1103
Polarizability
24.04612
Polar Surface Area
59.42
Rotatable Bonds
4
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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