Molecule

ID:117389

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₄O₂S
Molecular Mass
356.442
Exact Mass
356.1306969
Charge
0
InChI
InChI=1S/C18H20N4O2S/c19-14-5-7-15(8-6-14)25(23,24)22-11-9-13(10-12-22)18-20-16-3-1-2-4-17(16)21-18/h1-8,13H,9-12,19H2,(H,20,21)
InChIKey
NBSFLAWVOVWSCA-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)N1CCC(CC1)c1nc2c([nH]1)cccc2
Isomeric Smiles
S(=O)(=O)(N1CCC(c2nc3c([nH]2)cccc3)CC1)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
11.755296
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.6682514
LogD (pH = 7.4)
1.8732778
Log P
1.8767278
Molar Refractivity
97.8571
Polarizability
39.124718
Polar Surface Area
92.08
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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