Molecule

ID:28580

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₂S
Molecular Mass
266.35922
Exact Mass
266.10889883
Charge
0
InChI
InChI=1S/C13H18N2O2S/c1-10-8-11-9-12(4-5-13(11)14-10)18(16,17)15-6-2-3-7-15/h4-5,9-10,14H,2-3,6-8H2,1H3
InChIKey
ZNLGMLBLFFBLSE-UHFFFAOYSA-N
Canonic Smiles
CC1Nc2c(C1)cc(cc2)S(=O)(=O)N1CCCC1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)c1cc2c(NC(C2)C)cc1
Calculated Properties
JChem
Acid pKa
19.15899
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.3609289
LogD (pH = 7.4)
1.3616586
Log P
1.3616679
Molar Refractivity
73.4725
Polarizability
28.103283
Polar Surface Area
49.41
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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