Molecule

ID:26517

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-3-9-4-6-10(7-5-9)11-8(2)15-12(13)14-11/h4-7H,3H2,1-2H3,(H2,13,14)
InChIKey
DXJYDMVDEAVIJL-UHFFFAOYSA-N
Canonic Smiles
CCc1ccc(cc1)c1nc(sc1C)N
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)CC
Calculated Properties
JChem
Acid pKa
17.66977
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.0721955
LogD (pH = 7.4)
4.1235905
Log P
4.124289
Molar Refractivity
64.9028
Polarizability
25.564688
Polar Surface Area
38.91
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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