Molecule

ID:62519

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈N₂O₄S
Molecular Mass
252.24652
Exact Mass
252.02047775
Charge
0
InChI
InChI=1S/C10H8N2O4S/c1-16-8(14)4-7(13)6-5-11-10-12(9(6)15)2-3-17-10/h2-3,5H,4H2,1H3
InChIKey
KTNFODZIFGQZTQ-UHFFFAOYSA-N
Canonic Smiles
COC(=O)CC(=O)c1cnc2n(c1=O)ccs2
Isomeric Smiles
n12c(=O)c(cnc1scc2)C(=O)CC(=O)OC
Calculated Properties
JChem
Acid pKa
9.483414
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
0.8421598
LogD (pH = 7.4)
0.83863795
Log P
0.84220487
Molar Refractivity
60.5539
Polarizability
23.205736
Polar Surface Area
76.04
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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