Molecule

ID:53479

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₀N₂O₂S
Molecular Mass
316.4179
Exact Mass
316.12454889
Charge
0
InChI
InChI=1S/C17H20N2O2S/c1-3-20-15-9-5-13(6-10-15)18-17(22)19-14-7-11-16(12-8-14)21-4-2/h5-12H,3-4H2,1-2H3,(H2,18,19,22)
InChIKey
PRXHANOJNVGVGC-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)NC(=S)Nc1ccc(cc1)OCC
Isomeric Smiles
C(=S)(Nc1ccc(cc1)OCC)Nc1ccc(cc1)OCC
Calculated Properties
JChem
Acid pKa
8.042498
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.405616
LogD (pH = 7.4)
4.318689
Log P
4.406798
Molar Refractivity
96.4673
Polarizability
36.19407
Polar Surface Area
42.52
Rotatable Bonds
6
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
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Molecule Details
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References
Bioactivity
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