Molecule

ID:115157

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃O₂S
Molecular Mass
273.31034
Exact Mass
273.05719761
Charge
0
InChI
InChI=1S/C13H11N3O2S/c1-7-14-11-12(19-7)10(15-16-13(11)17)8-4-3-5-9(6-8)18-2/h3-6H,1-2H3,(H,16,17)
InChIKey
NWVOVKSSPQJRJZ-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1n[nH]c(=O)c2c1sc(n2)C
Isomeric Smiles
c12c(c(n[nH]c2=O)c2cc(OC)ccc2)sc(n1)C
Calculated Properties
JChem
Acid pKa
10.379087
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.8792105
LogD (pH = 7.4)
1.8788121
Log P
1.8792156
Molar Refractivity
71.6934
Polarizability
26.704222
Polar Surface Area
63.58
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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