Molecule

ID:26692

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₆N₂S
Molecular Mass
232.34454
Exact Mass
232.10341952
Charge
0
InChI
InChI=1S/C13H16N2S/c1-8(2)10-4-6-11(7-5-10)12-9(3)16-13(14)15-12/h4-8H,1-3H3,(H2,14,15)
InChIKey
CKBKNWSEMKPLMX-UHFFFAOYSA-N
Canonic Smiles
Nc1sc(c(n1)c1ccc(cc1)C(C)C)C
Isomeric Smiles
n1c(c(sc1N)C)c1ccc(cc1)C(C)C
Calculated Properties
JChem
Acid pKa
17.66955
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.359234
LogD (pH = 7.4)
4.4106097
Log P
4.4113083
Molar Refractivity
69.4514
Polarizability
27.4101
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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