Molecule

ID:14482

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂N₂O₃S₂
Molecular Mass
296.36528
Exact Mass
296.02893425
Charge
0
InChI
InChI=1S/C12H12N2O3S2/c1-14-11(17)9-6-3-2-4-7(6)19-10(9)13-12(14)18-5-8(15)16/h2-5H2,1H3,(H,15,16)
InChIKey
ZSDIFJAPXFQRIE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCC3
Isomeric Smiles
c12c3c(sc1nc(n(c2=O)C)SCC(=O)O)CCC3
Calculated Properties
JChem
Acid pKa
3.8670056
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.96331036
LogD (pH = 7.4)
-0.6177313
Log P
2.456301
Molar Refractivity
75.5231
Polarizability
27.567486
Polar Surface Area
69.97
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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