Molecule

ID:74147

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃N₃OS
Molecular Mass
283.34822
Exact Mass
283.07793305
Charge
0
InChI
InChI=1S/C15H13N3OS/c1-19-13-10-6-5-9-12(13)14-16-17-15(20)18(14)11-7-3-2-4-8-11/h2-10H,1H3,(H,17,20)
InChIKey
QFYMYTCWMJUZSY-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1c1nnc(n1c1ccccc1)S
Isomeric Smiles
n1c(c2c(cccc2)OC)n(c2ccccc2)c(n1)S
Calculated Properties
JChem
Acid pKa
7.9857807
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.8788023
LogD (pH = 7.4)
2.7831378
Log P
2.8802
Molar Refractivity
103.2705
Polarizability
32.416603
Polar Surface Area
39.94
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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