Molecule

ID:63975

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉N₃O₂S
Molecular Mass
307.32656
Exact Mass
307.04154754
Charge
0
InChI
InChI=1S/C16H9N3O2S/c20-13-10-5-1-2-6-11(10)14(21)15-12(13)19-16(22-15)18-9-4-3-7-17-8-9/h1-8H,(H,18,19)
InChIKey
QUTYDAWXPFXSBJ-UHFFFAOYSA-N
Canonic Smiles
O=C1c2sc(nc2C(=O)c2c1cccc2)Nc1cccnc1
Isomeric Smiles
n1cc(ccc1)Nc1sc2c(n1)C(=O)c1c(C2=O)cccc1
Calculated Properties
JChem
Acid pKa
10.629094
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
2.816265
LogD (pH = 7.4)
2.99894
Log P
3.002292
Molar Refractivity
81.5741
Polarizability
30.955872
Polar Surface Area
71.95
Rotatable Bonds
2
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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