Molecule

ID:14976

General Information
Structure
Molecular Formula
C₈H₆Cl₂O₂
Molecular Mass
205.03804
Exact Mass
203.97448479
Charge
0
InChI
InChI=1S/C8H6Cl2O2/c9-6-3-1-2-5(8(6)10)4-7(11)12/h1-3H,4H2,(H,11,12)
InChIKey
YWMXEUIQZOQESD-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1cccc(c1Cl)Cl
Isomeric Smiles
c1cc(c(c(c1)CC(=O)O)Cl)Cl
Calculated Properties
JChem
Acid pKa
3.3109508
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
0.6466256
LogD (pH = 7.4)
-0.60467494
Log P
2.8190835
Molar Refractivity
46.9752
Polarizability
18.396313
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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