Molecule

ID:12845

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₃N₃O₃S
Molecular Mass
279.31492
Exact Mass
279.06776229
Charge
0
InChI
InChI=1S/C12H13N3O3S/c1-15-11(8-5-3-4-6-9(8)18-2)13-14-12(15)19-7-10(16)17/h3-6H,7H2,1-2H3,(H,16,17)
InChIKey
WIORZJUMOCARCL-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(n1C)SCC(=O)O
Isomeric Smiles
n1nc(n(c1SCC(=O)O)C)c1c(cccc1)OC
Calculated Properties
JChem
Acid pKa
3.5809717
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
-0.45255008
LogD (pH = 7.4)
-1.8864295
Log P
1.4642158
Molar Refractivity
84.1549
Polarizability
28.115078
Polar Surface Area
77.24
Rotatable Bonds
5
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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