Molecule

ID:116790

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₃N₃O₂S
Molecular Mass
323.36902
Exact Mass
323.07284767
Charge
0
InChI
InChI=1S/C17H13N3O2S/c1-22-11-6-4-5-10(9-11)20-16(21)15-14(19-17(20)23)12-7-2-3-8-13(12)18-15/h2-9,18H,1H3,(H,19,23)
InChIKey
QDRKFMNVRPKHEV-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)n1c(=S)[nH]c2c(c1=O)[nH]c1c2cccc1
Isomeric Smiles
c12c(=O)n(c(=S)[nH]c1c1c([nH]2)cccc1)c1cc(OC)ccc1
Calculated Properties
JChem
Acid pKa
8.166445
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.3786554
LogD (pH = 7.4)
3.3146162
Log P
3.3795435
Molar Refractivity
93.8685
Polarizability
36.370865
Polar Surface Area
57.36
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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