Molecule

ID:127075

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈Cl₆O₄
Molecular Mass
416.89682
Exact Mass
413.85537482
Charge
0
InChI
InChI=1S/C11H8Cl6O4/c1-20-7(18)3-4(8(19)21-2)10(15)6(13)5(12)9(3,14)11(10,16)17/h3-4H,1-2H3/t3-,4+,9-,10+
InChIKey
MDHHRPHYYRMIPH-OWEGFZGBSA-N
Canonic Smiles
COC(=O)[C@@H]1[C@H](C(=O)OC)[C@@]2(C([C@@]1(Cl)C(=C2Cl)Cl)(Cl)Cl)Cl
Isomeric Smiles
COC(=O)[C@H]1[C@H]([C@@]2(C(=C([C@]1(C2(Cl)Cl)Cl)Cl)Cl)Cl)C(=O)OC
Calculated Properties
JChem
Acid pKa
14.438702
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.5525131
LogD (pH = 7.4)
3.5525131
Log P
3.3191798
Molar Refractivity
81.3132
Polarizability
32.50052
Polar Surface Area
52.6
Rotatable Bonds
4
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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