Molecule

ID:37856

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S
Molecular Mass
291.32562
Exact Mass
291.06776229
Charge
0
InChI
InChI=1S/C13H13N3O3S/c1-3-19-13(18)12-16-15-11(20-12)10(17)14-9-6-4-8(2)5-7-9/h4-7H,3H2,1-2H3,(H,14,17)
InChIKey
HKKXLSKFKJYZKR-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nnc(s1)C(=O)Nc1ccc(cc1)C
Isomeric Smiles
s1c(nnc1C(=O)Nc1ccc(cc1)C)C(=O)OCC
Calculated Properties
JChem
Acid pKa
9.382781
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.2689188
LogD (pH = 7.4)
2.2647026
Log P
2.2689729
Molar Refractivity
77.6922
Polarizability
28.027546
Polar Surface Area
81.18
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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