Molecule

ID:113266

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-8-4-6-11(7-5-8)15-12-9(2)13-14-10(12)3/h4-7H,1-3H3,(H,13,14)
InChIKey
RVMKFXZYJZRTGS-UHFFFAOYSA-N
Canonic Smiles
Cc1ccc(cc1)Sc1c(C)n[nH]c1C
Isomeric Smiles
c1(c([nH]nc1C)C)Sc1ccc(cc1)C
Calculated Properties
JChem
Acid pKa
14.699629
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.309262
LogD (pH = 7.4)
3.310516
Log P
3.310532
Molar Refractivity
67.2119
Polarizability
25.069706
Polar Surface Area
28.68
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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