Molecule

ID:115716

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₃N₃O₃S
Molecular Mass
291.32562
Exact Mass
291.06776229
Charge
0
InChI
InChI=1S/C13H13N3O3S/c1-8-3-2-4-9(5-8)14-12(19)16-13-15-10(7-20-13)6-11(17)18/h2-5,7H,6H2,1H3,(H,17,18)(H2,14,15,16,19)
InChIKey
RDXIPOBUZMSSRB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1scc(n1)CC(=O)O)Nc1cccc(c1)C
Isomeric Smiles
c1(nc(CC(=O)O)cs1)NC(=O)Nc1cc(ccc1)C
Calculated Properties
JChem
Acid pKa
3.5523639
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
1.0573313
LogD (pH = 7.4)
-0.36120066
Log P
2.998718
Molar Refractivity
76.7113
Polarizability
27.925629
Polar Surface Area
91.32
Rotatable Bonds
4
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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