Molecule

ID:11035

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₂S₂
Molecular Mass
239.31396
Exact Mass
239.00747053
Charge
0
InChI
InChI=1S/C10H9NO2S2/c1-6(9(12)13)14-10-11-7-4-2-3-5-8(7)15-10/h2-6H,1H3,(H,12,13)
InChIKey
ZRMKAMAPVMHSFW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Sc1nc2c(s1)cccc2)C
Isomeric Smiles
c1(nc2c(s1)cccc2)SC(C(=O)O)C
Calculated Properties
JChem
Acid pKa
4.150738
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7946895
LogD (pH = 7.4)
0.094165675
Log P
3.1613526
Molar Refractivity
60.087
Polarizability
24.740227
Polar Surface Area
50.19
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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