Molecule

ID:63237

General Information
Structure
MolImage
Molecular Formula
C₇H₄N₂O₂S
Molecular Mass
180.18386
Exact Mass
179.99934838
Charge
0
InChI
InChI=1S/C7H4N2O2S/c10-7(11)5-6-4(1-2-12-6)8-3-9-5/h1-3H,(H,10,11)
InChIKey
BJQGKUGRDUXGKB-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncnc2c1scc2
Isomeric Smiles
s1ccc2ncnc(c12)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1427257
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.0033323
LogD (pH = 7.4)
-2.104444
Log P
1.3550438
Molar Refractivity
42.5746
Polarizability
17.112295
Polar Surface Area
63.08
Rotatable Bonds
1
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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