Molecule

ID:60728

General Information
Structure
Molecular Formula
C₁₇H₂₀N₄OS
Molecular Mass
328.4319
Exact Mass
328.13578228
Charge
0
InChI
InChI=1S/C17H20N4OS/c1-5-10-6-11-9(2)8-17(3,4)21-14(11)12(7-10)13(15(21)22)19-20-16(18)23/h6-8H,5H2,1-4H3,(H3,18,20,23)/b19-13+
InChIKey
RVNKWJJYDMZLDM-CPNJWEJPSA-N
Canonic Smiles
CCc1cc2/C(=N\NC(=S)N)/C(=O)N3c2c(c1)C(=CC3(C)C)C
Isomeric Smiles
N12C(=O)/C(=N/NC(=S)N)/c3c1c(C(=CC2(C)C)C)cc(c3)CC
Calculated Properties
JChem
Acid pKa
11.489193
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.1108212
LogD (pH = 7.4)
3.1108124
Log P
3.110825
Molar Refractivity
97.0359
Polarizability
36.497265
Polar Surface Area
70.72
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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