Molecule

ID:89401

General Information
Structure
Molecular Formula
C₈H₆Cl₂O
Molecular Mass
189.03864
Exact Mass
187.97957017
Charge
0
InChI
InChI=1S/C8H6Cl2O/c9-5-8(11)6-1-3-7(10)4-2-6/h1-4H,5H2
InChIKey
FWDFNLVLIXAOMX-UHFFFAOYSA-N
Canonic Smiles
ClCC(=O)c1ccc(cc1)Cl
Isomeric Smiles
O=C(c1ccc(cc1)Cl)CCl
Calculated Properties
JChem
Acid pKa
15.327627
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.6722817
LogD (pH = 7.4)
2.6722817
Log P
2.6722817
Molar Refractivity
46.0188
Polarizability
17.797857
Polar Surface Area
17.07
Rotatable Bonds
2
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
References
Bioactivity
Navigation