Molecule

ID:92066

General Information
Structure
MolImage
Molecular Formula
C₉H₁₁Cl₂NO
Molecular Mass
220.09574
Exact Mass
219.02176934
Charge
0
InChI
InChI=1S/C9H11Cl2NO/c1-5(2)13-9-4-8(12)6(10)3-7(9)11/h3-5H,12H2,1-2H3
InChIKey
RWRWIICNMOKBIQ-UHFFFAOYSA-N
Canonic Smiles
CC(Oc1cc(N)c(cc1Cl)Cl)C
Isomeric Smiles
Nc1c(cc(c(c1)OC(C)C)Cl)Cl
Calculated Properties
JChem
Acid pKa
19.95351
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.968033
LogD (pH = 7.4)
2.9681199
Log P
2.9681208
Molar Refractivity
55.9986
Polarizability
21.453213
Polar Surface Area
35.25
Rotatable Bonds
2
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