Molecule
ID:60477
General Information
Molecular Formula
C₁₉H₂₂N₆O₂S
Molecular Mass
398.48198
Exact Mass
398.15249497
Charge
0
InChI
InChI=1S/C19H22N6O2S/c1-13(21-14-8-10-16(27-2)11-9-14)18-23-24-19(28-12-17(26)22-20)25(18)15-6-4-3-5-7-15/h3-11,13,21H,12,20H2,1-2H3,(H,22,26)
InChIKey
ITVDIRHJIJXUOY-UHFFFAOYSA-N
Canonic Smiles
NNC(=O)CSc1nnc(n1c1ccccc1)C(Nc1ccc(cc1)OC)C
Isomeric Smiles
n1(c(nnc1SCC(=O)NN)C(Nc1ccc(cc1)OC)C)c1ccccc1
Calculated Properties
JChem
Acid pKa
12.275083
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
1.7365892
LogD (pH = 7.4)
1.745579
Log P
1.7457
Molar Refractivity
124.0838
Polarizability
42.858463
Polar Surface Area
107.09
Rotatable Bonds
8
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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