Molecule

ID:83621

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₅Cl₂NO₄
Molecular Mass
320.1685
Exact Mass
319.03781333
Charge
0
InChI
InChI=1S/C13H15ClN.ClHO4/c14-13(12-6-2-1-3-7-12)8-11-15-9-4-5-10-15;2-1(3,4)5/h1-3,6-8,11H,4-5,9-10H2;(H,2,3,4,5)/q+1;/p-1
InChIKey
SIDKZMANJKWWAQ-UHFFFAOYSA-M
Canonic Smiles
[O-][Cl](=O)(=O)=O.Cl/C(=C\C=[N+]1CCCC1)/c1ccccc1
Isomeric Smiles
[Cl](=O)(=O)(=O)[O-].[N+]1(=C/C=C(/c2ccccc2)\Cl)CCCC1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
-0.7427981
LogD (pH = 7.4)
-0.7427981
Log P
-0.7427981
Molar Refractivity
77.4571
Polarizability
25.165682
Polar Surface Area
3.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
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