Molecule

ID:118612

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₆N₂OS
Molecular Mass
296.38674
Exact Mass
296.09833414
Charge
0
InChI
InChI=1S/C17H16N2OS/c1-20-15-9-7-14(8-10-15)16-11-18-17(21)19(16)12-13-5-3-2-4-6-13/h2-11H,12H2,1H3,(H,18,21)
InChIKey
XPMNIRMIQMAYON-UHFFFAOYSA-N
Canonic Smiles
COc1ccc(cc1)c1c[nH]c(=S)n1Cc1ccccc1
Isomeric Smiles
n1(c(=S)[nH]cc1c1ccc(cc1)OC)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
10.226246
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6103692
LogD (pH = 7.4)
3.6097782
Log P
3.6103768
Molar Refractivity
89.9911
Polarizability
34.654522
Polar Surface Area
24.5
Rotatable Bonds
4
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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