Molecule
ID:83801
General Information
Molecular Formula
C₂₈H₂₈O₂
Molecular Mass
396.52072
Exact Mass
396.20893014
Charge
0
InChI
InChI=1S/C28H28O2/c29-27(20-17-22-15-18-25(19-16-22)24-11-5-2-6-12-24)26-13-7-8-14-28(26)30-21-23-9-3-1-4-10-23/h1,3-4,7-10,13-20,24H,2,5-6,11-12,21H2
InChIKey
SGDZFXQJVTWGTJ-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccccc1OCc1ccccc1)/C=C/c1ccc(cc1)C1CCCCC1
Isomeric Smiles
O(c1ccccc1C(=O)/C=C/c1ccc(cc1)C1CCCCC1)Cc1ccccc1
Calculated Properties
JChem
Acid pKa
16.516336
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
7.5721164
LogD (pH = 7.4)
7.5721164
Log P
7.5721164
Molar Refractivity
124.1444
Polarizability
47.764526
Polar Surface Area
26.3
Rotatable Bonds
7
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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