Molecule

ID:12801

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₄N₂O₃S₂
Molecular Mass
310.39186
Exact Mass
310.04458432
Charge
0
InChI
InChI=1S/C13H14N2O3S2/c1-15-12(18)10-7-4-2-3-5-8(7)20-11(10)14-13(15)19-6-9(16)17/h2-6H2,1H3,(H,16,17)
InChIKey
ADRDBLIKDHMSHX-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2sc3c(c2c(=O)n1C)CCCC3
Isomeric Smiles
c12c3c(sc1nc(n(c2=O)C)SCC(=O)O)CCCC3
Calculated Properties
JChem
Acid pKa
3.858268
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.399681
LogD (pH = 7.4)
-0.17726016
Log P
2.9008746
Molar Refractivity
80.1241
Polarizability
29.389463
Polar Surface Area
69.97
Rotatable Bonds
3
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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