Molecule

ID:116720

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₁N₃O₂S
Molecular Mass
297.33174
Exact Mass
297.05719761
Charge
0
InChI
InChI=1S/C15H11N3O2S/c19-18(20)13-8-4-5-11(9-13)14-10-16-15(21)17(14)12-6-2-1-3-7-12/h1-10H,(H,16,21)
InChIKey
KSKLQAFDGLPGOW-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)c1cnc(n1c1ccccc1)S
Isomeric Smiles
n1(c(cnc1S)c1cc([N+](=O)[O-])ccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
7.728215
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.5988493
LogD (pH = 7.4)
3.4964728
Log P
3.6589
Molar Refractivity
93.8279
Polarizability
33.28826
Polar Surface Area
63.64
Rotatable Bonds
3
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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