Molecule

ID:117327

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₄S₂
Molecular Mass
312.36468
Exact Mass
312.02384887
Charge
0
InChI
InChI=1S/C12H12N2O4S2/c1-20(17,18)10-4-2-8(3-5-10)13-12-14-9(7-19-12)6-11(15)16/h2-5,7H,6H2,1H3,(H,13,14)(H,15,16)
InChIKey
JBEUOFCVPXTAPZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1csc(n1)Nc1ccc(cc1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(c1ccc(Nc2nc(CC(=O)O)cs2)cc1)C
Calculated Properties
JChem
Acid pKa
4.0332537
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-0.071691714
LogD (pH = 7.4)
-1.6346434
Log P
1.2259353
Molar Refractivity
74.1651
Polarizability
29.142485
Polar Surface Area
96.36
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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