Molecule

ID:115680

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₄OS
Molecular Mass
316.4212
Exact Mass
316.13578228
Charge
0
InChI
InChI=1S/C16H20N4OS/c17-16(18)22-14-10-20(13-7-3-2-6-12(13)14)11-15(21)19-8-4-1-5-9-19/h2-3,6-7,10H,1,4-5,8-9,11H2,(H3,17,18)
InChIKey
YESOTHDDWPREKS-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCCC1
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-0.32421237
LogD (pH = 7.4)
0.081806384
Log P
2.082541
Molar Refractivity
100.7299
Polarizability
35.66618
Polar Surface Area
75.11
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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