Molecule

ID:115174

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃O₃S
Molecular Mass
315.34702
Exact Mass
315.06776229
Charge
0
InChI
InChI=1S/C15H13N3O3S/c1-2-21-15(20)12-10-8-22-13(16)11(10)14(19)18(17-12)9-6-4-3-5-7-9/h3-8H,2,16H2,1H3
InChIKey
HLVGVGCIJRBRQW-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1nn(c2ccccc2)c(=O)c2c1csc2N
Isomeric Smiles
c12c(c(nn(c1=O)c1ccccc1)C(=O)OCC)csc2N
Calculated Properties
JChem
Acid pKa
17.440905
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.17981
LogD (pH = 7.4)
3.17981
Log P
3.17981
Molar Refractivity
82.9493
Polarizability
30.917614
Polar Surface Area
84.99
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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