Molecule
ID:28579
General Information
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-4-15(5-2)18(16,17)12-6-7-13-11(9-12)8-10(3)14-13/h6-7,9-10,14H,4-5,8H2,1-3H3
InChIKey
XXSPNDDARIQQKB-UHFFFAOYSA-N
Canonic Smiles
CCN(S(=O)(=O)c1ccc2c(c1)CC(N2)C)CC
Isomeric Smiles
S(=O)(=O)(c1cc2c(NC(C2)C)cc1)N(CC)CC
Calculated Properties
JChem
Acid pKa
19.15972
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.6687466
LogD (pH = 7.4)
1.669477
Log P
1.6694863
Molar Refractivity
75.4287
Polarizability
28.825914
Polar Surface Area
49.41
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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