Molecule

ID:123755

General Information
Structure
MolImage
Molecular Formula
C₈H₆N₂O₃S
Molecular Mass
210.20984
Exact Mass
210.00991306
Charge
0
InChI
InChI=1S/C8H6N2O3S/c11-6(12)3-10-4-9-5-1-2-14-7(5)8(10)13/h1-2,4H,3H2,(H,11,12)
InChIKey
BTEYBHXIMULYQW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cn1cnc2c(c1=O)scc2
Isomeric Smiles
c12c(=O)n(cnc1ccs2)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.2635956
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.8906353
LogD (pH = 7.4)
-3.096867
Log P
0.18302993
Molar Refractivity
50.7706
Polarizability
18.065928
Polar Surface Area
69.97
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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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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