Molecule

ID:124371

General Information
Structure
MolImage
Molecular Formula
C₈H₇N₃O₃S
Molecular Mass
225.22448
Exact Mass
225.0208121
Charge
0
InChI
InChI=1S/C8H7N3O3S/c12-7(13)6-2-1-5(14-6)3-15-8-9-4-10-11-8/h1-2,4H,3H2,(H,12,13)(H,9,10,11)
InChIKey
GNWPFJRHXNYZJV-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)CSc1nnc[nH]1
Isomeric Smiles
c1([nH]cnn1)SCc1oc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
3.1541107
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-2.046283
LogD (pH = 7.4)
-3.163589
Log P
0.013634825
Molar Refractivity
55.8016
Polarizability
20.13098
Polar Surface Area
92.01
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
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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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