Molecule

ID:61082

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₈N₄O₂S
Molecular Mass
342.41542
Exact Mass
342.11504684
Charge
0
InChI
InChI=1S/C17H18N4O2S/c1-4-23-15(22)14-9-18-16-19-17(20-21(16)12(14)3)24-10-13-7-5-11(2)6-8-13/h5-9H,4,10H2,1-3H3
InChIKey
GJWCEHXPVBWFIG-UHFFFAOYSA-N
Canonic Smiles
CCOC(=O)c1cnc2n(c1C)nc(n2)SCc1ccc(cc1)C
Isomeric Smiles
n12c(nc(n2)SCc2ccc(cc2)C)ncc(c1C)C(=O)OCC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
4.2135186
LogD (pH = 7.4)
4.2135186
Log P
4.2135186
Molar Refractivity
107.9364
Polarizability
35.83893
Polar Surface Area
69.38
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
No Data Available
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Molecule Details
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References
Bioactivity
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