Molecule

ID:22210

General Information
Structure
MolImage
Molecular Formula
C₁₃H₂₀N₂O₂S
Molecular Mass
268.3751
Exact Mass
268.12454889
Charge
0
InChI
InChI=1S/C13H20N2O2S/c1-10-8-12(18(3,16)17)4-5-13(10)15-7-6-14-11(2)9-15/h4-5,8,11,14H,6-7,9H2,1-3H3
InChIKey
BWDYUGMPCHGURQ-UHFFFAOYSA-N
Canonic Smiles
CC1NCCN(C1)c1ccc(cc1C)S(=O)(=O)C
Isomeric Smiles
c1c(ccc(c1C)N1CC(C)NCC1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.75787
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-1.6180677
LogD (pH = 7.4)
-0.026184143
Log P
1.3156663
Molar Refractivity
74.7056
Polarizability
29.214106
Polar Surface Area
49.41
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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