Molecule

ID:28146

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₀N₂O₄S₂
Molecular Mass
310.3488
Exact Mass
310.00819881
Charge
0
InChI
InChI=1S/C12H10N2O4S2/c15-9(16)5-19-11-7-3-1-2-4-8(7)13-12(14-11)20-6-10(17)18/h1-4H,5-6H2,(H,15,16)(H,17,18)
InChIKey
VLBSBHSNWOALSC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc(SCC(=O)O)c2c(n1)cccc2
Isomeric Smiles
n1c(c2c(nc1SCC(=O)O)cccc2)SCC(=O)O
Calculated Properties
JChem
Acid pKa
3.103642
H Acceptors
6
H Donor
2
LogD (pH = 5.5)
-1.7650489
LogD (pH = 7.4)
-4.456286
Log P
2.2880392
Molar Refractivity
77.0422
Polarizability
30.626022
Polar Surface Area
100.38
Rotatable Bonds
6
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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