Molecule

ID:115719

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₄S
Molecular Mass
307.32502
Exact Mass
307.06267691
Charge
0
InChI
InChI=1S/C13H13N3O4S/c1-20-10-5-3-2-4-9(10)15-12(19)16-13-14-8(7-21-13)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKey
DRSPTGHJYAZUNA-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1NC(=O)Nc1scc(n1)CC(=O)O
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)Nc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
3.4132574
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.25259408
LogD (pH = 7.4)
-1.0729446
Log P
2.3276253
Molar Refractivity
78.1333
Polarizability
28.729885
Polar Surface Area
100.55
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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