Molecule

ID:126454

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₂O₄
Molecular Mass
422.47188
Exact Mass
422.15180918
Charge
0
InChI
InChI=1S/C28H22O4/c29-20-8-11-22-18(13-20)4-1-16-2-9-21(10-3-16)32-26-15-23-19(14-25(26)31)6-5-17-7-12-24(30)28(22)27(17)23/h2-3,7-15,29-31H,1,4-6H2
InChIKey
URQGPPCZQAUJRX-UHFFFAOYSA-N
Canonic Smiles
Oc1ccc2c(c1)CCc1ccc(cc1)Oc1cc3c4c2c(O)ccc4CCc3cc1O
Isomeric Smiles
c1cc2ccc1CCc1cc(ccc1c1c(ccc3c1c1cc(c(cc1CC3)O)O2)O)O
Calculated Properties
JChem
Acid pKa
8.3405695
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
6.982899
LogD (pH = 7.4)
6.936425
Log P
6.9835215
Molar Refractivity
125.0743
Polarizability
50.03555
Polar Surface Area
69.92
Rotatable Bonds
0
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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