Molecule

ID:80837

General Information
Structure
MolImage
Molecular Formula
C₂₂H₂₃O₅P
Molecular Mass
398.388781
Exact Mass
398.12831047
Charge
0
InChI
InChI=1S/C22H23O5P/c1-25-19-14-16(15-20(26-2)21(19)27-3)22(23)28(24,17-10-6-4-7-11-17)18-12-8-5-9-13-18/h4-15,22-23H,1-3H3
InChIKey
RABRAJSHLFYTPR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(cc(c1OC)OC)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1cc(c(c(c1)OC)OC)OC)O
Calculated Properties
JChem
Acid pKa
12.653656
H Acceptors
5
H Donor
1
LogD (pH = 5.5)
3.7047
LogD (pH = 7.4)
3.7046976
Log P
3.7047
Molar Refractivity
108.4137
Polarizability
42.938126
Polar Surface Area
64.99
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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