Molecule

ID:33302

General Information
Structure
Molecular Formula
C₁₇H₂₀N₆OS
Molecular Mass
356.4453
Exact Mass
356.14193029
Charge
0
InChI
InChI=1S/C17H20N6OS/c1-11(16-21-22-17(23(16)2)25-10-15(24)20-18)19-14-9-5-7-12-6-3-4-8-13(12)14/h3-9,11,19H,10,18H2,1-2H3,(H,20,24)
InChIKey
LXTKVKAFYSQHKT-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1C)C(Nc1cccc2c1cccc2)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1c2c(ccc1)cccc2)C)C
Calculated Properties
JChem
Acid pKa
12.153807
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
1.3196901
LogD (pH = 7.4)
1.3223164
Log P
1.3223572
Molar Refractivity
103.9739
Polarizability
39.328995
Polar Surface Area
97.86
Rotatable Bonds
6
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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