Molecule

ID:72009

General Information
Structure
MolImage
Molecular Formula
C₈H₁₁Cl₃N₂O
Molecular Mass
257.54474
Exact Mass
255.99369602
Charge
0
InChI
InChI=1S/C8H11Cl3N2O/c1-3-13-5(2)6(4-12-13)7(14)8(9,10)11/h4,7,14H,3H2,1-2H3
InChIKey
JBFACOWCLFHDTF-UHFFFAOYSA-N
Canonic Smiles
CCn1ncc(c1C)C(C(Cl)(Cl)Cl)O
Isomeric Smiles
n1(c(c(cn1)C(C(Cl)(Cl)Cl)O)C)CC
Calculated Properties
JChem
Acid pKa
11.533789
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.8248811
LogD (pH = 7.4)
1.8250145
Log P
1.8250484
Molar Refractivity
71.3003
Polarizability
22.508474
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