Molecule

ID:16488

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂OS
Molecular Mass
234.31736
Exact Mass
234.08268408
Charge
0
InChI
InChI=1S/C12H14N2OS/c1-8(2)15-10-5-3-9(4-6-10)11-7-16-12(13)14-11/h3-8H,1-2H3,(H2,13,14)
InChIKey
PBCWUKLAECARGF-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1ccc(cc1)c1csc(n1)N)C
Isomeric Smiles
c1(c2ccc(cc2)OC(C)C)csc(n1)N
Calculated Properties
JChem
Acid pKa
16.709349
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1204948
LogD (pH = 7.4)
3.1359491
Log P
3.1361501
Molar Refractivity
65.8349
Polarizability
26.378386
Polar Surface Area
48.14
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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