Molecule

ID:18080

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-14-7-3-4-10(15-2)8(5-7)9-6-16-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
InChIKey
FXGVKHSZIMCUTR-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1c1csc(n1)N)OC
Isomeric Smiles
c1(nc(sc1)N)c1c(ccc(c1)OC)OC
Calculated Properties
JChem
Acid pKa
16.635763
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1928084
LogD (pH = 7.4)
2.204939
Log P
2.2050958
Molar Refractivity
63.1307
Polarizability
25.219109
Polar Surface Area
57.37
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
No Data Available
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Molecule Details
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References
Bioactivity
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