Molecule

ID:57905

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₀N₂O₂S
Molecular Mass
256.3644
Exact Mass
256.12454889
Charge
0
InChI
InChI=1S/C12H20N2O2S/c1-2-3-4-5-10-14-17(15,16)12-8-6-11(13)7-9-12/h6-9,14H,2-5,10,13H2,1H3
InChIKey
BLAWZIRICNQARU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCNS(=O)(=O)c1ccc(cc1)N
Isomeric Smiles
S(=O)(=O)(c1ccc(N)cc1)NCCCCCC
Calculated Properties
JChem
Acid pKa
10.937865
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
2.186758
LogD (pH = 7.4)
2.1869478
Log P
2.187063
Molar Refractivity
70.8886
Polarizability
27.79025
Polar Surface Area
72.19
Rotatable Bonds
6
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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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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