Molecule

ID:59100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₉N₃O₂S
Molecular Mass
269.36316
Exact Mass
269.11979786
Charge
0
InChI
InChI=1S/C12H19N3O2S/c16-18(17,15-8-1-2-9-15)10-7-14-11-12-3-5-13-6-4-12/h3-6,14H,1-2,7-11H2
InChIKey
BXVDZEPKPSKWRN-UHFFFAOYSA-N
Canonic Smiles
O=S(=O)(N1CCCC1)CCNCc1ccncc1
Isomeric Smiles
S(=O)(=O)(N1CCCC1)CCNCc1ccncc1
Calculated Properties
JChem
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-2.8038983
LogD (pH = 7.4)
-1.0710948
Log P
-0.38751343
Molar Refractivity
70.7052
Polarizability
28.436478
Polar Surface Area
62.3
Rotatable Bonds
5
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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