Molecule

ID:5131

General Information
Structure
MolImage
Molecular Formula
C₁₁H₁₄O₃P-
Molecular Mass
225.200821
Exact Mass
225.06805594
Charge
-1
InChI
InChI=1S/C11H15O3P/c1-8-2-5-11-9(6-8)3-4-10(14-11)7-15(12)13/h2,5-6,10,15H,3-4,7H2,1H3,(H,12,13)/p-1/t10-/m0/s1
InChIKey
QTHZTDVLJRQOGF-JTQLQIEISA-M
Canonic Smiles
[O-]P(=O)C[C@@H]1CCc2c(O1)ccc(c2)C
Isomeric Smiles
c1c2O[C@H](CP(=O)[O-])CCc2cc(c1)C
Calculated Properties
JChem
Acid pKa
2.1903582
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
-0.6269933
LogD (pH = 7.4)
-0.663711
Log P
1.5996
Molar Refractivity
57.5091
Polarizability
22.959307
Polar Surface Area
49.36
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.9
LOG S
-2.58
Solubility (Water)
6.45e-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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