Molecule

ID:59673

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₁ClO₅
Molecular Mass
294.68714
Exact Mass
294.02950113
Charge
0
InChI
InChI=1S/C14H11ClO5/c15-10-4-9-7-2-1-3-8(7)14(18)20-11(9)5-12(10)19-6-13(16)17/h4-5H,1-3,6H2,(H,16,17)
InChIKey
XAVICLHQMPREMA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1cc2oc(=O)c3c(c2cc1Cl)CCC3
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(c(c3)Cl)OCC(=O)O
Calculated Properties
JChem
Acid pKa
2.9459789
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.1280449
LogD (pH = 7.4)
-1.0971593
Log P
2.3835042
Molar Refractivity
70.3391
Polarizability
27.378874
Polar Surface Area
72.83
Rotatable Bonds
3
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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