Molecule

ID:80719

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₃S
Molecular Mass
225.22448
Exact Mass
225.0208121
Charge
0
InChI
InChI=1S/C8H7N3O3S/c1-3-5(8(12)13)6(14-10-3)7-4(2)9-11-15-7/h1-2H3,(H,12,13)
InChIKey
FEZZINWSOIDPDN-UHFFFAOYSA-N
Canonic Smiles
Cc1nnsc1c1onc(c1C(=O)O)C
Isomeric Smiles
o1c(c(c(n1)C)C(=O)O)c1c(nns1)C
Calculated Properties
JChem
Acid pKa
3.8760889
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-1.2180842
LogD (pH = 7.4)
-2.815056
Log P
0.41078466
Molar Refractivity
53.035
Polarizability
20.238173
Polar Surface Area
89.11
Rotatable Bonds
2
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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