Molecule
ID:83792
General Information
Molecular Formula
C₂₉H₂₄O₃
Molecular Mass
420.49906
Exact Mass
420.17254463
Charge
0
InChI
InChI=1S/C29H24O3/c30-28(19-16-23-10-4-1-5-11-23)27-18-17-26(31-21-24-12-6-2-7-13-24)20-29(27)32-22-25-14-8-3-9-15-25/h1-20H,21-22H2
InChIKey
XHJLHHXYYUYSIH-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1OCc1ccccc1)OCc1ccccc1)/C=C/c1ccccc1
Isomeric Smiles
O(c1cc(ccc1C(=O)/C=C/c1ccccc1)OCc1ccccc1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
16.596075
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
7.023929
LogD (pH = 7.4)
7.023929
Log P
7.023929
Molar Refractivity
129.0286
Polarizability
49.6184
Polar Surface Area
35.53
Rotatable Bonds
9
Lipinski's Rule of Five
false
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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