Molecule

ID:115692

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₆N₂S
Molecular Mass
220.33384
Exact Mass
220.10341952
Charge
0
InChI
InChI=1S/C12H16N2S/c1-9-12(15-8-7-13)10-5-3-4-6-11(10)14(9)2/h3-6H,7-8,13H2,1-2H3
InChIKey
SPLLUYUXNRLCBJ-UHFFFAOYSA-N
Canonic Smiles
NCCSc1c(C)n(c2c1cccc2)C
Isomeric Smiles
n1(c(c(c2c1cccc2)SCCN)C)C
Calculated Properties
JChem
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
-0.92094475
LogD (pH = 7.4)
0.019529533
Log P
2.0667932
Molar Refractivity
68.1028
Polarizability
27.396433
Polar Surface Area
30.95
Rotatable Bonds
3
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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