Molecule

ID:117448

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉N₃OS
Molecular Mass
289.39586
Exact Mass
289.12488324
Charge
0
InChI
InChI=1S/C15H19N3OS/c1-19-13-4-2-3-12(9-13)14-11-20-15(17-14)10-18-7-5-16-6-8-18/h2-4,9,11,16H,5-8,10H2,1H3
InChIKey
WCTTWQJGUGVXFU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1)c1csc(n1)CN1CCNCC1
Isomeric Smiles
n1c(csc1CN1CCNCC1)c1cc(OC)ccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.1353962
LogD (pH = 7.4)
0.17909199
Log P
1.9860779
Molar Refractivity
81.1189
Polarizability
33.11014
Polar Surface Area
37.39
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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