Molecule

ID:22111

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₂S
Molecular Mass
254.34852
Exact Mass
254.10889883
Charge
0
InChI
InChI=1S/C12H18N2O2S/c1-17(15,16)12-6-5-10(13)9-11(12)14-7-3-2-4-8-14/h5-6,9H,2-4,7-8,13H2,1H3
InChIKey
AWAXQNDPZPSFKB-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)N1CCCCC1)S(=O)(=O)C
Isomeric Smiles
c1c(c(cc(c1)N)N1CCCCC1)S(=O)(=O)C
Calculated Properties
JChem
Acid pKa
19.749146
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.94265795
LogD (pH = 7.4)
0.9430336
Log P
0.9430384
Molar Refractivity
71.3326
Polarizability
27.07234
Polar Surface Area
63.4
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Bioactivity
Navigation