Molecule

ID:37459

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₃O₂S
Molecular Mass
227.28342
Exact Mass
227.07284767
Charge
0
InChI
InChI=1S/C9H13N3O2S/c1-5-6(3-10-12(5)2)8-11-7(4-15-8)9(13)14/h3,7-8,11H,4H2,1-2H3,(H,13,14)
InChIKey
ZADLRJKAJGZJSU-UHFFFAOYSA-N
Canonic Smiles
Cc1c(C2NC(CS2)C(=O)O)cnn1C
Isomeric Smiles
N1C(CSC1c1cnn(c1C)C)C(=O)O
Calculated Properties
JChem
Acid pKa
2.748843
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-1.867276
LogD (pH = 7.4)
-2.7022653
Log P
-1.8334926
Molar Refractivity
69.3245
Polarizability
22.454767
Polar Surface Area
67.15
Rotatable Bonds
2
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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