Molecule

ID:40058

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉NO₃S
Molecular Mass
223.24836
Exact Mass
223.03031415
Charge
0
InChI
InChI=1S/C10H9NO3S/c1-14-10(13)6-2-3-8-7(4-6)11-9(12)5-15-8/h2-4H,5H2,1H3,(H,11,12)
InChIKey
UFSVRHNRNVVBJR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc2c(c1)NC(=O)CS2
Isomeric Smiles
N1c2c(SCC1=O)ccc(C(=O)OC)c2
Calculated Properties
JChem
Acid pKa
12.478464
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2326454
LogD (pH = 7.4)
1.2326419
Log P
1.2326454
Molar Refractivity
59.2937
Polarizability
21.987322
Polar Surface Area
55.4
Rotatable Bonds
2
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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