Molecule

ID:117342

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c13-6-7-14-8-10-15(11-9-14)18(16,17)12-4-2-1-3-5-12/h1-5H,6-11,13H2
InChIKey
RNWIDRZJZSGBHI-UHFFFAOYSA-N
Canonic Smiles
NCCN1CCN(CC1)S(=O)(=O)c1ccccc1
Isomeric Smiles
S(=O)(=O)(N1CCN(CC1)CCN)c1ccccc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.9075944
LogD (pH = 7.4)
-1.862489
Log P
0.07676449
Molar Refractivity
72.0092
Polarizability
28.975986
Polar Surface Area
66.64
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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