Molecule

ID:60730

General Information
Structure
Molecular Formula
C₁₇H₂₀N₄OS
Molecular Mass
328.4319
Exact Mass
328.13578228
Charge
0
InChI
InChI=1S/C17H20N4OS/c1-8-6-11-9(2)7-17(4,5)21-14(11)12(10(8)3)13(15(21)22)19-20-16(18)23/h6-7H,1-5H3,(H3,18,20,23)/b19-13+
InChIKey
NRXJILHUNQSVII-CPNJWEJPSA-N
Canonic Smiles
NC(=S)N/N=C\1/C(=O)N2c3c1c(C)c(C)cc3C(=CC2(C)C)C
Isomeric Smiles
C\1(=N\NC(=S)N)/C(=O)N2c3c1c(c(cc3C(=CC2(C)C)C)C)C
Calculated Properties
JChem
Acid pKa
11.488624
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.179674
LogD (pH = 7.4)
3.179665
Log P
3.179678
Molar Refractivity
97.4761
Polarizability
36.42064
Polar Surface Area
70.72
Rotatable Bonds
1
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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