Molecule

ID:26668

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-2-9-10(13-11(12)14-9)8-6-4-3-5-7-8/h3-7H,2H2,1H3,(H2,12,13)
InChIKey
JPFFDVPXYBZEPP-UHFFFAOYSA-N
Canonic Smiles
CCc1sc(nc1c1ccccc1)N
Isomeric Smiles
n1c(c(sc1N)CC)c1ccccc1
Calculated Properties
JChem
Acid pKa
17.590902
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5663679
LogD (pH = 7.4)
3.6102765
Log P
3.6108677
Molar Refractivity
59.7846
Polarizability
23.800861
Polar Surface Area
38.91
Rotatable Bonds
2
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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