Molecule

ID:636

General Information
Structure
MolImage
Molecular Formula
C₁₃H₆Cl₆O₂
Molecular Mass
406.90354
Exact Mass
403.84989551
Charge
0
InChI
InChI=1S/C13H6Cl6O2/c14-6-2-8(16)12(20)4(10(6)18)1-5-11(19)7(15)3-9(17)13(5)21/h2-3,20-21H,1H2
InChIKey
ACGUYXCXAPNIKK-UHFFFAOYSA-N
Canonic Smiles
Clc1cc(Cl)c(c(c1O)Cc1c(O)c(Cl)cc(c1Cl)Cl)Cl
Isomeric Smiles
Clc1c(Cc2c(O)c(Cl)cc(Cl)c2Cl)c(O)c(Cl)cc1Cl
Calculated Properties
JChem
Acid pKa
5.153373
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
6.580989
LogD (pH = 7.4)
5.1763735
Log P
7.082177
Molar Refractivity
88.5858
Polarizability
34.521233
Polar Surface Area
40.46
Rotatable Bonds
2
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
6.77
LOG S
-5.97
Solubility (Water)
4.33e-04 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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