Molecule

ID:37278

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₂Cl₂O₄
Molecular Mass
327.15938
Exact Mass
326.01126422
Charge
0
InChI
InChI=1S/C15H12Cl2O4/c1-20-13-7-2-4-9(15(18)19)14(13)21-8-10-11(16)5-3-6-12(10)17/h2-7H,8H2,1H3,(H,18,19)
InChIKey
QVXBLRFCUQDIKU-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1OCc1c(Cl)cccc1Cl)C(=O)O
Isomeric Smiles
c1cc(c(c(c1)OC)OCc1c(cccc1Cl)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.475865
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.233183
LogD (pH = 7.4)
0.8655948
Log P
4.248049
Molar Refractivity
80.4628
Polarizability
31.116013
Polar Surface Area
55.76
Rotatable Bonds
5
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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