Molecule

ID:89306

General Information
Structure
Molecular Formula
C₂₁H₁₈O₄
Molecular Mass
334.36522
Exact Mass
334.12050906
Charge
0
InChI
InChI=1S/C21H18O4/c22-21(23)18-11-19(24-14-16-7-3-1-4-8-16)13-20(12-18)25-15-17-9-5-2-6-10-17/h1-13H,14-15H2,(H,22,23)
InChIKey
DHQIBPUGSWVDOH-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(OCc2ccccc2)cc(c1)OCc1ccccc1
Isomeric Smiles
O=C(c1cc(cc(c1)OCc1ccccc1)OCc1ccccc1)O
Calculated Properties
JChem
Acid pKa
3.5994835
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.8685765
LogD (pH = 7.4)
1.4212128
Log P
4.7644324
Molar Refractivity
95.4658
Polarizability
36.866127
Polar Surface Area
55.76
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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