Molecule

ID:35334

General Information
Structure
Molecular Formula
C₁₃H₁₄N₂O₂S
Molecular Mass
262.32746
Exact Mass
262.0775987
Charge
0
InChI
InChI=1S/C13H14N2O2S/c1-10-3-2-4-12(9-10)15-18(16,17)13-7-5-11(14)6-8-13/h2-9,15H,14H2,1H3
InChIKey
CRRQLCIJVYKQSO-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)S(=O)(=O)Nc1cccc(c1)C
Isomeric Smiles
S(=O)(=O)(Nc1cc(ccc1)C)c1ccc(N)cc1
Calculated Properties
JChem
Acid pKa
8.463995
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.1447453
LogD (pH = 7.4)
2.1137073
Log P
2.1454065
Molar Refractivity
72.6318
Polarizability
28.090387
Polar Surface Area
72.19
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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