Molecule

ID:122202

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈ClFO₄
Molecular Mass
270.6409232
Exact Mass
270.00951464
Charge
0
InChI
InChI=1S/C12H8ClFO4/c13-9-5-7(1-3-10(9)14)17-6-8-2-4-11(18-8)12(15)16/h1-5H,6H2,(H,15,16)
InChIKey
UXWZMHGDRKKRHC-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ccc(o1)COc1ccc(c(c1)Cl)F
Isomeric Smiles
c1(oc(cc1)COc1cc(c(cc1)F)Cl)C(=O)O
Calculated Properties
JChem
Acid pKa
3.1123633
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.56546396
LogD (pH = 7.4)
-0.53500676
Log P
2.924625
Molar Refractivity
61.6796
Polarizability
23.423447
Polar Surface Area
59.67
Rotatable Bonds
4
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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