Molecule

ID:122731

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S₂
Molecular Mass
242.27484
Exact Mass
241.98198406
Charge
0
InChI
InChI=1S/C8H6N2O3S2/c11-3-5-7(15-4-6(12)13)9-8-10(5)1-2-14-8/h1-3H,4H2,(H,12,13)
InChIKey
JKXWZMABZFBUJM-UHFFFAOYSA-N
Canonic Smiles
OC(=O)CSc1nc2n(c1C=O)ccs2
Isomeric Smiles
n1c2n(c(c1SCC(=O)O)C=O)ccs2
Calculated Properties
JChem
Acid pKa
3.6647274
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.98580885
LogD (pH = 7.4)
-2.552837
Log P
0.857
Molar Refractivity
69.2785
Polarizability
21.330566
Polar Surface Area
71.67
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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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