Molecule

ID:95680

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₁Cl₂FN₂O
Molecular Mass
289.1329432
Exact Mass
288.02324656
Charge
0
InChI
InChI=1S/C12H11Cl2FN2O/c1-7-5-11(14)17(16-7)6-10(18)12-8(13)3-2-4-9(12)15/h2-5,10,18H,6H2,1H3
InChIKey
XUPLTLBYHTUCFK-UHFFFAOYSA-N
Canonic Smiles
Cc1cc(n(n1)CC(c1c(F)cccc1Cl)O)Cl
Isomeric Smiles
n1(c(cc(n1)C)Cl)CC(c1c(cccc1Cl)F)O
Calculated Properties
JChem
Acid pKa
13.360417
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6920793
LogD (pH = 7.4)
2.6924114
Log P
2.6924162
Molar Refractivity
79.9551
Polarizability
26.289337
Polar Surface Area
38.05
Rotatable Bonds
3
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