Molecule

ID:115694

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₀N₂S
Molecular Mass
296.4298
Exact Mass
296.13471965
Charge
0
InChI
InChI=1S/C18H20N2S/c1-14-18(21-12-11-19)16-9-5-6-10-17(16)20(14)13-15-7-3-2-4-8-15/h2-10H,11-13,19H2,1H3
InChIKey
OEIHMBOWDKHKRF-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c(C)n(c2c1cccc2)Cc1ccccc1
Isomeric Smiles
n1(c(c(c2c1cccc2)SCCN)C)Cc1ccccc1
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
0.8035362
LogD (pH = 7.4)
1.7440726
Log P
3.7912662
Molar Refractivity
92.7154
Polarizability
37.042282
Polar Surface Area
30.95
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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