Molecule

ID:72008

General Information
Structure
Molecular Formula
C₈H₁₁Cl₃N₂O
Molecular Mass
257.54474
Exact Mass
255.99369602
Charge
0
InChI
InChI=1S/C8H11Cl3N2O/c1-3-13-4-6(5(2)12-13)7(14)8(9,10)11/h4,7,14H,3H2,1-2H3
InChIKey
HLQIECJEEDTOBY-UHFFFAOYSA-N
Canonic Smiles
CCn1cc(c(n1)C)C(C(Cl)(Cl)Cl)O
Isomeric Smiles
n1(cc(c(n1)C)C(C(Cl)(Cl)Cl)O)CC
Calculated Properties
JChem
Acid pKa
11.501843
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.7563534
LogD (pH = 7.4)
1.7568166
Log P
1.7568573
Molar Refractivity
70.7421
Polarizability
22.507074
Polar Surface Area
38.05
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