Molecule

ID:42017

General Information
Structure
Molecular Formula
C₁₆H₂₀N₄O₂S
Molecular Mass
332.4206
Exact Mass
332.1306969
Charge
0
InChI
InChI=1S/C16H20N4O2S/c1-22-15(21)13-14(17)18-16(23-13)20-9-7-19(8-10-20)11-12-5-3-2-4-6-12/h2-6H,7-11,17H2,1H3
InChIKey
OTLZFLBYSVSFMC-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1sc(nc1N)N1CCN(CC1)Cc1ccccc1
Isomeric Smiles
n1c(sc(c1N)C(=O)OC)N1CCN(Cc2ccccc2)CC1
Calculated Properties
JChem
Acid pKa
16.617125
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
1.7149997
LogD (pH = 7.4)
3.277588
Log P
3.547373
Molar Refractivity
92.6543
Polarizability
34.422806
Polar Surface Area
71.69
Rotatable Bonds
5
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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