Molecule

ID:36446

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-12(2)8-9-14(11(15)13-12)10-6-4-3-5-7-10/h3-9H,1-2H3,(H,13,15)
InChIKey
JKNXTPXHIAKMCR-UHFFFAOYSA-N
Canonic Smiles
SC1=NC(C)(C)C=CN1c1ccccc1
Isomeric Smiles
C1(=NC(C=CN1c1ccccc1)(C)C)S
Calculated Properties
JChem
Acid pKa
6.950986
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.3146021
LogD (pH = 7.4)
2.9681993
Log P
3.38507
Molar Refractivity
67.314
Polarizability
25.369198
Polar Surface Area
15.6
Rotatable Bonds
1
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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