Molecule

ID:68447

General Information
Structure
MolImage
Molecular Formula
C₈H₆Cl₂O₂
Molecular Mass
205.03804
Exact Mass
203.97448479
Charge
0
InChI
InChI=1S/C8H6Cl2O2/c9-6-1-5(3-8(11)12)2-7(10)4-6/h1-2,4H,3H2,(H,11,12)
InChIKey
RERINLRFXYGZEE-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cc(Cl)cc(c1)Cl
Isomeric Smiles
C(=O)(Cc1cc(cc(c1)Cl)Cl)O
Calculated Properties
JChem
Acid pKa
3.3164709
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6518704
LogD (pH = 7.4)
-0.60347646
Log P
2.8190835
Molar Refractivity
46.9752
Polarizability
18.366903
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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