Molecule

ID:57793

General Information
Structure
Molecular Formula
C₁₃H₁₃N₃O₃S
Molecular Mass
291.32562
Exact Mass
291.06776229
Charge
0
InChI
InChI=1S/C13H13N3O3S/c17-7-6-14-11(18)12(19)16-13-15-10(8-20-13)9-4-2-1-3-5-9/h1-5,8,17H,6-7H2,(H,14,18)(H,15,16,19)
InChIKey
ZNZLLDOCNIOHCA-UHFFFAOYSA-N
Canonic Smiles
OCCNC(=O)C(=O)Nc1scc(n1)c1ccccc1
Isomeric Smiles
c1(nc(cs1)c1ccccc1)NC(=O)C(=O)NCCO
Calculated Properties
JChem
Acid pKa
9.922571
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.2732846
LogD (pH = 7.4)
1.2720643
Log P
1.2733003
Molar Refractivity
75.173
Polarizability
29.479633
Polar Surface Area
91.32
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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