Molecule

ID:127001

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈Cl₆O
Molecular Mass
380.90932
Exact Mass
377.87063096
Charge
0
InChI
InChI=1S/C12H8Cl6O/c13-8-9(14)11(16)5-3-1-2(6-7(3)19-6)4(5)10(8,15)12(11,17)18/h2-7H,1H2/t2-,3+,4+,5-,6-,7+,10+,11-
InChIKey
DFBKLUNHFCTMDC-PICURKEMSA-N
Canonic Smiles
ClC1=C(Cl)[C@@]2(C([C@@]1(Cl)[C@H]1[C@@H]2[C@H]2C[C@@H]1[C@H]1[C@@H]2O1)(Cl)Cl)Cl
Isomeric Smiles
ClC1(Cl)[C@]2(Cl)C(=C(Cl)[C@@]1(Cl)[C@H]1[C@H]3C[C@H]([C@@H]4O[C@H]34)[C@@H]21)Cl
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9471772
LogD (pH = 7.4)
3.9471772
Log P
3.9471772
Molar Refractivity
78.0071
Polarizability
31.065493
Polar Surface Area
12.53
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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