Molecule

ID:59872

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₅ClO₅
Molecular Mass
322.7403
Exact Mass
322.06080126
Charge
0
InChI
InChI=1S/C16H15ClO5/c1-8(15(18)19)21-14-7-13-11(6-12(14)17)9-4-2-3-5-10(9)16(20)22-13/h6-8H,2-5H2,1H3,(H,18,19)
InChIKey
UDRXBMZEWXEFGZ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc2oc(=O)c3c(c2cc1Cl)CCCC3)C
Isomeric Smiles
c12c3c(oc(=O)c1CCCC2)cc(OC(C(=O)O)C)c(c3)Cl
Calculated Properties
JChem
Acid pKa
3.014559
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.94754785
LogD (pH = 7.4)
-0.07600106
Log P
3.396837
Molar Refractivity
79.434
Polarizability
31.02737
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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