Molecule

ID:100660

General Information
Structure
MolImage
Molecular Formula
C₉H₈ClFO
Molecular Mass
186.6106232
Exact Mass
186.02477078
Charge
0
InChI
InChI=1S/C9H8ClFO/c1-6(12)5-7-8(10)3-2-4-9(7)11/h2-4H,5H2,1H3
InChIKey
HLPLFUDXBAYJTD-UHFFFAOYSA-N
Canonic Smiles
CC(=O)Cc1c(F)cccc1Cl
Isomeric Smiles
O=C(Cc1c(cccc1F)Cl)C
Calculated Properties
JChem
Acid pKa
12.875798
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6873662
LogD (pH = 7.4)
2.6873648
Log P
2.6873662
Molar Refractivity
45.9379
Polarizability
17.51127
Polar Surface Area
17.07
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