Molecule

ID:42315

General Information
Structure
MolImage
Molecular Formula
C₁₃H₉Cl₂NO₃
Molecular Mass
298.12146
Exact Mass
296.99594851
Charge
0
InChI
InChI=1S/C13H9Cl2NO3/c14-9-3-1-8(2-4-9)6-16-7-10(15)5-11(12(16)17)13(18)19/h1-5,7H,6H2,(H,18,19)
InChIKey
FKEMRYXMRMEKCY-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)Cn1cc(Cl)cc(c1=O)C(=O)O
Isomeric Smiles
c1(c(=O)n(cc(c1)Cl)Cc1ccc(Cl)cc1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.7340193
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.89895666
LogD (pH = 7.4)
-0.62655073
Log P
2.6648953
Molar Refractivity
73.1499
Polarizability
27.53828
Polar Surface Area
57.61
Rotatable Bonds
3
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