Molecule
ID:123874
General Information
Molecular Formula
C₆H₇N₃O₂S
Molecular Mass
185.20368
Exact Mass
185.02589748
Charge
0
InChI
InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(5(10)11)4(7)9-6/h2H,1H3,(H,10,11)(H2,7,8,9)
InChIKey
AOBVZYNKWONVRH-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(n1)N)C(=O)O
Isomeric Smiles
n1c(c(C(=O)O)cnc1SC)N
Calculated Properties
JChem
Acid pKa
3.5250978
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.22357164
LogD (pH = 7.4)
-1.4334217
Log P
0.6495287
Molar Refractivity
47.6973
Polarizability
17.02838
Polar Surface Area
89.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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