Molecule

ID:59847

General Information
Structure
MolImage
Molecular Formula
C₂₀H₁₈O₅
Molecular Mass
338.35392
Exact Mass
338.11542368
Charge
0
InChI
InChI=1S/C20H18O5/c1-12-15-8-9-17(24-11-18(21)22)13(2)19(15)25-20(23)16(12)10-14-6-4-3-5-7-14/h3-9H,10-11H2,1-2H3,(H,21,22)
InChIKey
XBWXIAFVOFIVEA-UHFFFAOYSA-N
Canonic Smiles
OC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
Isomeric Smiles
c12oc(=O)c(c(c1ccc(c2C)OCC(=O)O)C)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
3.2660406
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.6753783
LogD (pH = 7.4)
0.45733598
Log P
3.8904107
Molar Refractivity
92.4727
Polarizability
35.61624
Polar Surface Area
72.83
Rotatable Bonds
5
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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