Molecule

ID:115681

General Information
Structure
MolImage
Molecular Formula
C₁₇H₂₂N₄OS
Molecular Mass
330.44778
Exact Mass
330.15143234
Charge
0
InChI
InChI=1S/C17H22N4OS/c18-17(19)23-15-11-21(14-8-4-3-7-13(14)15)12-16(22)20-9-5-1-2-6-10-20/h3-4,7-8,11H,1-2,5-6,9-10,12H2,(H3,18,19)
InChIKey
HNJQRACVXZAGLE-UHFFFAOYSA-N
Canonic Smiles
NC(=N)Sc1cn(c2c1cccc2)CC(=O)N1CCCCCC1
Isomeric Smiles
n1(cc(c2c1cccc2)SC(=N)N)CC(=O)N1CCCCCC1
Calculated Properties
JChem
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
0.12035628
LogD (pH = 7.4)
0.52637506
Log P
2.5271096
Molar Refractivity
105.3309
Polarizability
37.510246
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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