Molecule

ID:116890

General Information
Structure
MolImage
Molecular Formula
C₂₈H₂₈O₃P+
Molecular Mass
443.493881
Exact Mass
443.17760639
Charge
1
InChI
InChI=1S/C28H28O3P/c1-29-26-19-22(20-27(30-2)28(26)31-3)21-32(23-13-7-4-8-14-23,24-15-9-5-10-16-24)25-17-11-6-12-18-25/h4-20H,21H2,1-3H3/q+1
InChIKey
QZIICHLCCKVZOF-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1
Isomeric Smiles
[P+](Cc1cc(c(c(c1)OC)OC)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
Calculated Properties
JChem
Acid pKa
16.326675
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
5.87925
LogD (pH = 7.4)
5.87925
Log P
5.87925
Molar Refractivity
131.2234
Polarizability
51.49493
Polar Surface Area
27.69
Rotatable Bonds
8
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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