Molecule

ID:59866

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₃ClO₅
Molecular Mass
308.71372
Exact Mass
308.0451512
Charge
0
InChI
InChI=1S/C15H13ClO5/c1-7(14(17)18)20-13-6-12-10(5-11(13)16)8-3-2-4-9(8)15(19)21-12/h5-7H,2-4H2,1H3,(H,17,18)
InChIKey
PRXUHYHOJMGTHT-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCC3)C
Isomeric Smiles
c12c3c(oc(=O)c1CCC2)cc(OC(C(=O)O)C)c(c3)Cl
Calculated Properties
JChem
Acid pKa
3.0145545
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.502975
LogD (pH = 7.4)
-0.5205703
Log P
2.9522684
Molar Refractivity
74.833
Polarizability
29.20196
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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