Molecule

ID:22032

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₈N₂O₃S
Molecular Mass
282.35862
Exact Mass
282.10381345
Charge
0
InChI
InChI=1S/C13H18N2O3S/c1-19(17,18)12-5-3-2-4-11(12)15-8-6-10(7-9-15)13(14)16/h2-5,10H,6-9H2,1H3,(H2,14,16)
InChIKey
LNOKXTVGNDDPTH-UHFFFAOYSA-N
Canonic Smiles
NC(=O)C1CCN(CC1)c1ccccc1S(=O)(=O)C
Isomeric Smiles
c1ccc(c(c1)S(=O)(=O)C)N1CCC(CC1)C(=O)N
Calculated Properties
JChem
Acid pKa
15.651019
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.18776026
LogD (pH = 7.4)
0.18776618
Log P
0.18776625
Molar Refractivity
74.6943
Polarizability
29.006184
Polar Surface Area
80.47
Rotatable Bonds
3
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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