Molecule

ID:60449

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₉ClN₆OS
Molecular Mass
366.86896
Exact Mass
366.10295794
Charge
0
InChI
InChI=1S/C15H19ClN6OS/c1-3-8-22-14(20-21-15(22)24-9-13(23)19-17)10(2)18-12-6-4-11(16)5-7-12/h3-7,10,18H,1,8-9,17H2,2H3,(H,19,23)
InChIKey
LFOVMJJQDCUFHA-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1CC=C)C(Nc1ccc(cc1)Cl)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1ccc(Cl)cc1)C)CC=C
Calculated Properties
JChem
Acid pKa
12.160613
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.665431
LogD (pH = 7.4)
1.6681334
Log P
1.6681749
Molar Refractivity
101.4912
Polarizability
37.24088
Polar Surface Area
97.86
Rotatable Bonds
8
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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