Molecule

ID:40641

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈Cl₂O₃
Molecular Mass
247.07472
Exact Mass
245.98504948
Charge
0
InChI
InChI=1S/C10H8Cl2O3/c1-5(13)8-9(12)6(11)4-7-10(8)15-3-2-14-7/h4H,2-3H2,1H3
InChIKey
IILYXHAHYKTHBH-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1c2OCCOc2cc(c1Cl)Cl
Isomeric Smiles
c1(c2c(cc(c1Cl)Cl)OCCO2)C(=O)C
Calculated Properties
JChem
Acid pKa
14.873479
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.2521152
LogD (pH = 7.4)
2.2521152
Log P
2.2521152
Molar Refractivity
57.0278
Polarizability
22.28747
Polar Surface Area
35.53
Rotatable Bonds
1
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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