Molecule

ID:9359

General Information
Structure
Molecular Formula
C₈H₆Cl₂O₂
Molecular Mass
205.03804
Exact Mass
203.97448479
Charge
0
InChI
InChI=1S/C8H6Cl2O2/c9-6-2-1-5(3-7(6)10)4-8(11)12/h1-3H,4H2,(H,11,12)
InChIKey
ZOUPGSMSNQLUNW-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(c(c1)Cl)Cl
Isomeric Smiles
c1c(ccc(c1Cl)Cl)CC(=O)O
Calculated Properties
JChem
Acid pKa
3.312021
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6476424
LogD (pH = 7.4)
-0.6044435
Log P
2.8190835
Molar Refractivity
46.9752
Polarizability
18.393057
Polar Surface Area
37.3
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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