Molecule

ID:117270

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₅S₂
Molecular Mass
328.36408
Exact Mass
328.01876349
Charge
0
InChI
InChI=1S/C12H12N2O5S2/c1-19-9-2-4-10(5-3-9)21(17,18)14-12-13-8(7-20-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
ONNNPCGCFUVJDJ-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)S(=O)(=O)Nc1scc(n1)CC(=O)O
Isomeric Smiles
S(=O)(=O)(Nc1nc(CC(=O)O)cs1)c1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.2152247
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.6121098
LogD (pH = 7.4)
-2.3008075
Log P
1.6698812
Molar Refractivity
74.9707
Polarizability
29.882935
Polar Surface Area
105.59
Rotatable Bonds
5
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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