Molecule
ID:121894
General Information
Molecular Formula
C₆H₂Cl₃NO₂
Molecular Mass
226.44458
Exact Mass
224.91511135
Charge
0
InChI
InChI=1S/C6H2Cl3NO2/c7-2-1-10-5(6(11)12)4(9)3(2)8/h1H,(H,11,12)
InChIKey
SKURPVMALGSJSE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(c(c1Cl)Cl)Cl
Isomeric Smiles
c1(c(c(c(cn1)Cl)Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.2461321
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.36810488
LogD (pH = 7.4)
-0.8276656
Log P
2.6111407
Molar Refractivity
45.1997
Polarizability
17.826483
Polar Surface Area
50.19
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
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
Loading...
Bioactivity
Loading...