Molecule

ID:26525

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄N₂S
Molecular Mass
218.31796
Exact Mass
218.08776946
Charge
0
InChI
InChI=1S/C12H14N2S/c1-7-4-5-10(6-8(7)2)11-9(3)15-12(13)14-11/h4-6H,1-3H3,(H2,13,14)
InChIKey
TYFLPTHRTUYMKD-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(c(s1)C)c1ccc(c(c1)C)C
Isomeric Smiles
c1(nc(sc1C)N)c1cc(c(cc1)C)C
Calculated Properties
JChem
Acid pKa
17.66957
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.1410837
LogD (pH = 7.4)
4.1924434
Log P
4.193142
Molar Refractivity
65.343
Polarizability
25.485287
Polar Surface Area
38.91
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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