Molecule

ID:117679

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c1-18(16,17)15-8-2-7-14(9-10-15)12-5-3-11(13)4-6-12/h3-6H,2,7-10,13H2,1H3
InChIKey
LJKMZKFYELZQMV-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(cc1)N1CCCN(CC1)S(=O)(=O)C
Isomeric Smiles
S(=O)(=O)(N1CCN(c2ccc(N)cc2)CCC1)C
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.6685027
LogD (pH = 7.4)
-0.13241433
Log P
-0.11862381
Molar Refractivity
73.9747
Polarizability
28.2547
Polar Surface Area
66.64
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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