Molecule

ID:116651

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂O₂S
Molecular Mass
236.29018
Exact Mass
236.06194863
Charge
0
InChI
InChI=1S/C11H12N2O2S/c1-14-8-3-4-9(10(7-8)15-2)13-6-5-12-11(13)16/h3-7H,1-2H3,(H,12,16)
InChIKey
GCYUEVBISPYASS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(OC)ccc1n1ccnc1S
Isomeric Smiles
n1(c(ncc1)S)c1c(cc(cc1)OC)OC
Calculated Properties
JChem
Acid pKa
7.8185606
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6233226
LogD (pH = 7.4)
1.6135207
Log P
1.7513
Molar Refractivity
74.4159
Polarizability
25.511457
Polar Surface Area
36.28
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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