Molecule

ID:59873

General Information
Structure
MolImage
Molecular Formula
C₁₈H₁₃ClO₅
Molecular Mass
344.74582
Exact Mass
344.0451512
Charge
0
InChI
InChI=1S/C18H13ClO5/c1-10(18(21)22)23-16-9-15-13(7-14(16)19)12(8-17(20)24-15)11-5-3-2-4-6-11/h2-10H,1H3,(H,21,22)
InChIKey
IHPVIWJZZRTWJJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)C(Oc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1)C
Isomeric Smiles
c1(c2c(oc(=O)c1)cc(OC(C(=O)O)C)c(c2)Cl)c1ccccc1
Calculated Properties
JChem
Acid pKa
2.98739
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.235624
LogD (pH = 7.4)
0.23360945
Log P
3.7096791
Molar Refractivity
96.9478
Polarizability
33.929665
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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