Molecule

ID:117458

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₅N₃O₄S
Molecular Mass
321.3516
Exact Mass
321.07832698
Charge
0
InChI
InChI=1S/C14H15N3O4S/c1-21-11-5-2-9(3-6-11)15-13(20)17-14-16-10(8-22-14)4-7-12(18)19/h2-3,5-6,8H,4,7H2,1H3,(H,18,19)(H2,15,16,17,20)
InChIKey
JRLLJLRNCPUMAP-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)NC(=O)Nc1scc(n1)CCC(=O)O
Isomeric Smiles
c1(nc(cs1)CCC(=O)O)NC(=O)Nc1ccc(cc1)OC
Calculated Properties
JChem
Acid pKa
3.7646854
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
0.5238468
LogD (pH = 7.4)
-1.0188262
Log P
2.2602596
Molar Refractivity
82.6825
Polarizability
30.55094
Polar Surface Area
100.55
Rotatable Bonds
6
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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