Molecule

ID:61383

General Information
Structure
Molecular Formula
C₁₆H₁₆N₂O₂S
Molecular Mass
300.37544
Exact Mass
300.09324876
Charge
0
InChI
InChI=1S/C16H16N2O2S/c1-19-14-8-4-5-9-15(14)20-10-11-21-16-17-12-6-2-3-7-13(12)18-16/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey
MWPZHSQYGBSDAP-UHFFFAOYSA-N
Canonic Smiles
COc1ccccc1OCCSc1nc2c([nH]1)cccc2
Isomeric Smiles
c1(nc2c([nH]1)cccc2)SCCOc1c(OC)cccc1
Calculated Properties
JChem
Acid pKa
10.458623
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.7763443
LogD (pH = 7.4)
3.7980425
Log P
3.798664
Molar Refractivity
84.4193
Polarizability
34.198883
Polar Surface Area
47.14
Rotatable Bonds
6
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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