Molecule

ID:67840

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₂S
Molecular Mass
185.20368
Exact Mass
185.02589748
Charge
0
InChI
InChI=1S/C6H7N3O2S/c1-12-6-8-2-3(7)4(9-6)5(10)11/h2H,7H2,1H3,(H,10,11)
InChIKey
NTEPDMJNOBYJHJ-UHFFFAOYSA-N
Canonic Smiles
CSc1ncc(c(n1)C(=O)O)N
Isomeric Smiles
c1(nc(c(cn1)N)C(=O)O)SC
Calculated Properties
JChem
Acid pKa
4.1293745
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
-0.16653642
LogD (pH = 7.4)
-1.8603234
Log P
1.2212459
Molar Refractivity
47.0118
Polarizability
17.035177
Polar Surface Area
89.1
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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