Molecule

ID:59838

General Information
Structure
MolImage
Molecular Formula
C₁₇H₁₁ClO₅
Molecular Mass
330.71924
Exact Mass
330.02950113
Charge
0
InChI
InChI=1S/C17H11ClO5/c18-12-4-1-10(2-5-12)14-7-11-3-6-13(22-9-16(19)20)8-15(11)23-17(14)21/h1-8H,9H2,(H,19,20)
InChIKey
VGGNXQBIPPKTJU-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1)oc(=O)c(c2)c1ccc(cc1)Cl
Isomeric Smiles
c1(=O)c(cc2c(o1)cc(OCC(=O)O)cc2)c1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
2.9986467
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.9119945
LogD (pH = 7.4)
-0.098948255
Log P
3.3758042
Molar Refractivity
83.3533
Polarizability
32.1519
Polar Surface Area
72.83
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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