Molecule

ID:44503

General Information
Structure
MolImage
Molecular Formula
C₁₈H₂₆N₂O₆S
Molecular Mass
398.47384
Exact Mass
398.15115756
Charge
0
InChI
InChI=1S/C18H26N2O6S/c1-18(2,3)26-17(23)20(12-14-8-5-4-6-9-14)27(24,25)19-11-7-10-15(13-19)16(21)22/h4-6,8-9,15H,7,10-13H2,1-3H3,(H,21,22)
InChIKey
CDHXXUPJFDHWMI-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C1CCCN(C1)S(=O)(=O)N(C(=O)OC(C)(C)C)Cc1ccccc1
Isomeric Smiles
S(=O)(=O)(N(C(=O)OC(C)(C)C)Cc1ccccc1)N1CC(C(=O)O)CCC1
Calculated Properties
JChem
Acid pKa
3.590375
H Acceptors
6
H Donor
1
LogD (pH = 5.5)
0.39043283
LogD (pH = 7.4)
-1.0512997
Log P
2.2950747
Molar Refractivity
99.3673
Polarizability
39.896988
Polar Surface Area
104.22
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