Molecule
ID:119133
General Information
Molecular Formula
C₂₈H₄₂O₄
Molecular Mass
442.63068
Exact Mass
442.30830982
Charge
0
InChI
InChI=1S/C28H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-21-32-24-18-20-25-23(22-24)17-19-26(27(25)29)28(30)31/h17-20,22,29H,2-16,21H2,1H3,(H,30,31)
InChIKey
RGGSYEYHPYDYLU-UHFFFAOYSA-N
Canonic Smiles
CCCCCCCCCCCCCCCCCOc1ccc2c(c1)ccc(c2O)C(=O)O
Isomeric Smiles
c1(c(c2c(cc1)cc(cc2)OCCCCCCCCCCCCCCCCC)O)C(=O)O
Calculated Properties
JChem
Acid pKa
2.7027066
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
7.1881957
LogD (pH = 7.4)
6.4114327
Log P
9.91236
Molar Refractivity
131.8951
Polarizability
52.78124
Polar Surface Area
66.76
Rotatable Bonds
18
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
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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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