Molecule

ID:79232

General Information
Structure
Molecular Formula
C₁₈H₈Cl₆O₄
Molecular Mass
500.97172
Exact Mass
497.85537482
Charge
0
InChI
InChI=1S/C18H8Cl6O4/c19-13(15(21)22)17(25)27-10-6-7-12(28-18(26)14(20)16(23)24)11(8-10)9-4-2-1-3-5-9/h1-8H
InChIKey
OHWGEHLMZYKLFP-UHFFFAOYSA-N
Canonic Smiles
ClC(=C(Cl)Cl)C(=O)Oc1ccc(c(c1)c1ccccc1)OC(=O)C(=C(Cl)Cl)Cl
Isomeric Smiles
O(c1c(cc(cc1)OC(=O)C(=C(Cl)Cl)Cl)c1ccccc1)C(=O)C(=C(Cl)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.100807
LogD (pH = 7.4)
7.100807
Log P
7.100807
Molar Refractivity
133.1362
Polarizability
44.628365
Polar Surface Area
52.6
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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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
Bioactivity
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