Molecule

ID:26259

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₂N₂S
Molecular Mass
204.29138
Exact Mass
204.07211939
Charge
0
InChI
InChI=1S/C11H12N2S/c1-2-8-3-5-9(6-4-8)10-7-14-11(12)13-10/h3-7H,2H2,1H3,(H2,12,13)
InChIKey
YDFOGNLELPWXHU-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1csc(n1)N
Isomeric Smiles
n1c(scc1c1ccc(cc1)CC)N
Calculated Properties
JChem
Acid pKa
16.706797
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.462844
LogD (pH = 7.4)
3.4782286
Log P
3.4784284
Molar Refractivity
59.8465
Polarizability
23.80242
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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