Molecule

ID:2816

General Information
Structure
MolImage
Molecular Formula
C₁₄H₁₉O₅P
Molecular Mass
298.271421
Exact Mass
298.09701034
Charge
0
InChI
InChI=1S/C14H19O5P/c15-10-13-8-4-5-9-14(13)19-20(16,17)18-11-12-6-2-1-3-7-12/h4-5,8-10,12H,1-3,6-7,11H2,(H,16,17)
InChIKey
YBEVTZVQKMYQPM-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccccc1O[P@](=O)(OCC1CCCCC1)O
Isomeric Smiles
c1ccc(c(c1)O[P@](=O)(OCC1CCCCC1)O)C=O
Calculated Properties
JChem
Acid pKa
1.3681757
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.8516917
LogD (pH = 7.4)
0.8442585
Log P
3.2205617
Molar Refractivity
75.7231
Polarizability
29.5367
Polar Surface Area
72.83
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.34
LOG S
-2.66
Solubility (Water)
6.50e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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