Molecule

ID:118712

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c12-7-6-11-13-10(8-14-11)9-4-2-1-3-5-9/h1-5,8H,6-7,12H2
InChIKey
PBZAFLUKYPTHFG-UHFFFAOYSA-N
Canonic Smiles
NCCc1scc(n1)c1ccccc1
Isomeric Smiles
n1c(csc1CCN)c1ccccc1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.8764443
LogD (pH = 7.4)
0.13852178
Log P
2.1010618
Molar Refractivity
58.5304
Polarizability
24.210855
Polar Surface Area
38.91
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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