Molecule
ID:80785
General Information
Molecular Formula
C₂₁H₂₁O₄P
Molecular Mass
368.362801
Exact Mass
368.11774578
Charge
0
InChI
InChI=1S/C21H21O4P/c1-24-19-14-13-16(15-20(19)25-2)21(22)26(23,17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-15,21-22H,1-2H3
InChIKey
DKBNQYFVQDKKPR-UHFFFAOYSA-N
Canonic Smiles
COc1cc(ccc1OC)C(P(=O)(c1ccccc1)c1ccccc1)O
Isomeric Smiles
P(=O)(c1ccccc1)(c1ccccc1)C(c1ccc(c(c1)OC)OC)O
Calculated Properties
JChem
Acid pKa
12.695452
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
3.9574
LogD (pH = 7.4)
3.9573977
Log P
3.9574
Molar Refractivity
101.9505
Polarizability
40.418068
Polar Surface Area
55.76
Rotatable Bonds
6
Lipinski's Rule of Five
true
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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