Molecule

ID:6138

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₄N₂O₂S
Molecular Mass
286.34886
Exact Mass
286.0775987
Charge
0
InChI
InChI=1S/C15H14N2O2S/c1-10-6-11(2)8-12(7-10)20(18,19)15-5-3-4-14(17)13(15)9-16/h3-8H,17H2,1-2H3
InChIKey
SWGDXLAZBZDUBR-UHFFFAOYSA-N
Canonic Smiles
N#Cc1c(N)cccc1S(=O)(=O)c1cc(C)cc(c1)C
Isomeric Smiles
c1c(c(c(cc1)S(=O)(=O)c1cc(cc(c1)C)C)C#N)N
Calculated Properties
JChem
Acid pKa
18.65195
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.9820812
LogD (pH = 7.4)
2.9820933
Log P
2.9820936
Molar Refractivity
80.0946
Polarizability
30.88673
Polar Surface Area
83.95
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.19
LOG S
-3.98
Solubility (Water)
2.97e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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