Molecule

ID:59147

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₉N₃O₂S
Molecular Mass
281.37386
Exact Mass
281.11979786
Charge
0
InChI
InChI=1S/C13H19N3O2S/c1-15-6-8-16(9-7-15)19(17,18)12-2-3-13-11(10-12)4-5-14-13/h2-3,10,14H,4-9H2,1H3
InChIKey
NFVAJWLKUSHQLS-UHFFFAOYSA-N
Canonic Smiles
CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)CCN2
Isomeric Smiles
c1(ccc2c(c1)CCN2)S(=O)(=O)N1CCN(CC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.2985571
LogD (pH = 7.4)
0.3659119
Log P
0.38641492
Molar Refractivity
77.5628
Polarizability
29.632614
Polar Surface Area
52.65
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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