Molecule

ID:67603

General Information
Structure
MolImage
Molecular Formula
C₆H₆N₂O₂S
Molecular Mass
170.18904
Exact Mass
170.01499844
Charge
0
InChI
InChI=1S/C6H6N2O2S/c1-11-6-7-2-4(3-8-6)5(9)10/h2-3H,1H3,(H,9,10)
InChIKey
BIJIAHGQTQWGJB-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(cn1)C(=O)O
Isomeric Smiles
c1(ncc(cn1)C(=O)O)SC
Calculated Properties
JChem
Acid pKa
3.8302157
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6590629
LogD (pH = 7.4)
-2.2341008
Log P
1.0143216
Molar Refractivity
42.6834
Polarizability
15.863322
Polar Surface Area
63.08
Rotatable Bonds
2
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
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Molecule Details
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References
Bioactivity
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