Molecule

ID:26261

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-8(2)9-3-5-10(6-4-9)11-7-15-12(13)14-11/h3-8H,1-2H3,(H2,13,14)
InChIKey
UFBAQAAATDLTAZ-UHFFFAOYSA-N
Canonic Smiles
CC(c1ccc(cc1)c1csc(n1)N)C
Isomeric Smiles
n1c(scc1c1ccc(cc1)C(C)C)N
Calculated Properties
JChem
Acid pKa
16.706516
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.7498708
LogD (pH = 7.4)
3.7652476
Log P
3.7654474
Molar Refractivity
64.3951
Polarizability
25.647839
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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