Molecule

ID:26685

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₆N₂S
Molecular Mass
256.36594
Exact Mass
256.10341952
Charge
0
InChI
InChI=1S/C15H16N2S/c1-2-3-4-11-5-7-12(8-6-11)14-10-18-15(17)13(14)9-16/h5-8,10H,2-4,17H2,1H3
InChIKey
LNLLHBMJPBKKNA-UHFFFAOYSA-N
Canonic Smiles
CCCCc1ccc(cc1)c1csc(c1C#N)N
Isomeric Smiles
c1(c(csc1N)c1ccc(cc1)CCCC)C#N
Calculated Properties
JChem
Acid pKa
19.245901
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
4.441207
LogD (pH = 7.4)
4.441207
Log P
4.441207
Molar Refractivity
76.7261
Polarizability
30.219309
Polar Surface Area
49.81
Rotatable Bonds
4
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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