Molecule

ID:18162

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-14-7-3-4-8(10(5-7)15-2)9-6-16-11(12)13-9/h3-6H,1-2H3,(H2,12,13)
InChIKey
NRGCDEWBJMQJBX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1c1csc(n1)N
Isomeric Smiles
n1c(c2c(cc(cc2)OC)OC)csc1N
Calculated Properties
JChem
Acid pKa
16.650118
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.1924353
LogD (pH = 7.4)
2.204934
Log P
2.2050958
Molar Refractivity
63.1307
Polarizability
25.215874
Polar Surface Area
57.37
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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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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