Molecule

ID:80795

General Information
Structure
Molecular Formula
C₂₁H₂₁O₃P
Molecular Mass
352.363401
Exact Mass
352.12283116
Charge
0
InChI
InChI=1S/C21H21O3P/c1-2-24-18-15-13-17(14-16-18)21(22)25(23,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3-16,21-22H,2H2,1H3
InChIKey
HRSHWBUDMYWLOO-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(cc1)OCC)O
Calculated Properties
JChem
Acid pKa
12.737232
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.5526
LogD (pH = 7.4)
4.552598
Log P
4.5526
Molar Refractivity
100.2359
Polarizability
39.750847
Polar Surface Area
46.53
Rotatable Bonds
6
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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