Molecule

ID:60731

General Information
Structure
MolImage
Molecular Formula
C₁₆H₂₀N₄O₂S
Molecular Mass
332.4206
Exact Mass
332.1306969
Charge
0
InChI
InChI=1S/C16H20N4O2S/c1-8-7-16(2,3)20-13-10(8)5-9(22-4)6-11(13)12(14(20)21)18-19-15(17)23/h5-6,8H,7H2,1-4H3,(H3,17,19,23)/b18-12+
InChIKey
UZQSPQIMLUJTNE-LDADJPATSA-N
Canonic Smiles
COc1cc2C(C)CC(N3c2c(c1)/C(=N\NC(=S)N)/C3=O)(C)C
Isomeric Smiles
N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(CC2(C)C)C)cc(c3)OC
Calculated Properties
JChem
Acid pKa
11.488874
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1060987
LogD (pH = 7.4)
2.1060896
Log P
2.1061025
Molar Refractivity
93.1609
Polarizability
35.578506
Polar Surface Area
79.95
Rotatable Bonds
2
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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