Molecule

ID:61372

General Information
Structure
Molecular Formula
C₁₂H₁₆N₂O₃S
Molecular Mass
268.33204
Exact Mass
268.08816338
Charge
0
InChI
InChI=1S/C12H16N2O3S/c1-2-3-6-9-14-11-8-5-4-7-10(11)13-12(14)18(15,16)17/h4-5,7-8H,2-3,6,9H2,1H3,(H,15,16,17)
InChIKey
NSLTXAOZHMNKPE-UHFFFAOYSA-N
Canonic Smiles
CCCCCn1c2ccccc2nc1S(=O)(=O)O
Isomeric Smiles
c1(S(=O)(=O)O)nc2c(n1CCCCC)cccc2
Calculated Properties
JChem
Acid pKa
-4.654975
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.73970574
LogD (pH = 7.4)
0.74039686
Log P
0.512713
Molar Refractivity
68.4356
Polarizability
28.373018
Polar Surface Area
72.19
Rotatable Bonds
5
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