Molecule

ID:3478

General Information
Structure
MolImage
Molecular Formula
C₆H₃Cl₃
Molecular Mass
181.44702
Exact Mass
179.93003314
Charge
0
InChI
InChI=1S/C6H3Cl3/c7-4-1-5(8)3-6(9)2-4/h1-3H
InChIKey
XKEFYDZQGKAQCN-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)cc(c1)Cl
Isomeric Smiles
Clc1cc(Cl)cc(Cl)c1
Calculated Properties
JChem
H Acceptors
0
H Donor
0
LogD (pH = 5.5)
3.78538
LogD (pH = 7.4)
3.78538
Log P
3.78538
Molar Refractivity
40.4724
Polarizability
16.021484
Polar Surface Area
0.0
Rotatable Bonds
0
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.08
LOG S
-3.77
Solubility (Water)
3.10e-02 g/l
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
References
Bioactivity
Navigation