Molecule

ID:26959

General Information
Structure
MolImage
Molecular Formula
C₉H₉Cl₂NO
Molecular Mass
218.07986
Exact Mass
217.00611927
Charge
0
InChI
InChI=1S/C9H9Cl2NO/c10-5-9(13)12-6-7-1-3-8(11)4-2-7/h1-4H,5-6H2,(H,12,13)
InChIKey
OGCPMNAEQFAPHN-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)NCc1ccc(cc1)Cl
Isomeric Smiles
C(=O)(NCc1ccc(Cl)cc1)CCl
Calculated Properties
JChem
Acid pKa
11.988544
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0592492
LogD (pH = 7.4)
2.0592394
Log P
2.0592494
Molar Refractivity
53.5332
Polarizability
20.79654
Polar Surface Area
29.1
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