Molecule

ID:82022

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉ClO₆
Molecular Mass
318.75006
Exact Mass
318.08701601
Charge
0
InChI
InChI=1S/C14H19ClO6/c1-3-9-17-7-8-11(19-9)12-13(21-10(4-2)20-12)14(18-8)16-6-5-15/h3-4,8-14H,1-2,5-7H2/t8-,9?,10?,11-,12+,13-,14+/m0/s1
InChIKey
GCERILMWXXKMLZ-FUZVHBEHSA-N
Canonic Smiles
ClCCO[C@@H]1O[C@H]2COC(O[C@@H]2[C@@H]2[C@@H]1OC(O2)C=C)C=C
Isomeric Smiles
O1[C@@H]2[C@@H]([C@@H]3[C@@H]([C@@H]1OCCCl)OC(O3)C=C)OC(OC2)C=C
Calculated Properties
JChem
H Acceptors
6
H Donor
0
LogD (pH = 5.5)
2.718789
LogD (pH = 7.4)
2.718789
Log P
2.718789
Molar Refractivity
72.8853
Polarizability
29.987316
Polar Surface Area
55.38
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
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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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