Molecule

ID:118823

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₇O₅P
Molecular Mass
272.234141
Exact Mass
272.08136027
Charge
0
InChI
InChI=1S/C12H17O5P/c1-3-16-18(15,17-4-2)9-10-5-7-11(8-6-10)12(13)14/h5-8H,3-4,9H2,1-2H3,(H,13,14)
InChIKey
BYKRBDLOUKSWNM-UHFFFAOYSA-N
Canonic Smiles
CCOP(=O)(Cc1ccc(cc1)C(=O)O)OCC
Isomeric Smiles
P(=O)(Cc1ccc(C(=O)O)cc1)(OCC)OCC
Calculated Properties
JChem
Acid pKa
4.0659375
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.4650505
LogD (pH = 7.4)
-1.2311614
Log P
1.9117956
Molar Refractivity
67.6324
Polarizability
26.6026
Polar Surface Area
72.83
Rotatable Bonds
7
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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