Molecule

ID:84097

General Information
Structure
MolImage
Molecular Formula
C₁₉H₁₈Cl₂O₅
Molecular Mass
397.24922
Exact Mass
396.05312904
Charge
0
InChI
InChI=1S/C19H18Cl2O5/c1-23-16-7-11(8-17(24-2)19(16)26-4)5-6-15(22)13-9-12(20)10-14(21)18(13)25-3/h5-10H,1-4H3
InChIKey
SPCHKQYGLVDXAM-UHFFFAOYSA-N
Canonic Smiles
COc1cc(/C=C/C(=O)c2cc(Cl)cc(c2OC)Cl)cc(c1OC)OC
Isomeric Smiles
O=C(c1cc(cc(c1OC)Cl)Cl)/C=C/c1cc(c(c(c1)OC)OC)OC
Calculated Properties
JChem
Acid pKa
16.038439
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.4677296
LogD (pH = 7.4)
4.4677296
Log P
4.4677296
Molar Refractivity
102.3394
Polarizability
39.22063
Polar Surface Area
53.99
Rotatable Bonds
7
Lipinski's Rule of Five
true
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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