Molecule

ID:72308

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂OS
Molecular Mass
312.4292
Exact Mass
312.12963427
Charge
0
InChI
InChI=1S/C18H20N2OS/c19-15-8-2-4-10-17(15)22-13-11-18(21)20-12-5-7-14-6-1-3-9-16(14)20/h1-4,6,8-10H,5,7,11-13,19H2
InChIKey
HMBGBCHVTIYELI-UHFFFAOYSA-N
Canonic Smiles
Nc1ccccc1SCCC(=O)N1CCCc2c1cccc2
Isomeric Smiles
c1cccc(c1N)SCCC(=O)N1CCCc2c1cccc2
Calculated Properties
JChem
Acid pKa
19.977095
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.1628556
LogD (pH = 7.4)
3.1665332
Log P
3.1665802
Molar Refractivity
93.6543
Polarizability
35.633656
Polar Surface Area
46.33
Rotatable Bonds
4
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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