Molecule

ID:86132

General Information
Structure
MolImage
Molecular Formula
C₉H₆Cl₂O₂
Molecular Mass
217.04874
Exact Mass
215.97448479
Charge
0
InChI
InChI=1S/C9H6Cl2O2/c10-7-3-6(1-2-9(12)13)4-8(11)5-7/h1-5H,(H,12,13)
InChIKey
HJKSYRZNDJQTJQ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)/C=C/c1cc(Cl)cc(c1)Cl
Isomeric Smiles
Clc1cc(cc(c1)Cl)/C=C/C(=O)O
Calculated Properties
JChem
Acid pKa
3.408837
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
1.2650546
LogD (pH = 7.4)
-0.056489415
Log P
3.3441756
Molar Refractivity
52.6695
Polarizability
20.00673
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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