Molecule

ID:6087

General Information
Structure
Molecular Formula
C₁₂H₂₃O₅P
Molecular Mass
278.281781
Exact Mass
278.12831047
Charge
0
InChI
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1
InChIKey
BUTLRPVAJSANIT-NSHDSACASA-N
Canonic Smiles
C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O
Isomeric Smiles
C=CCCCC[P@@](=O)(OC[C@@H]1COC(O1)(C)C)O
Calculated Properties
JChem
Acid pKa
1.3641238
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.582179
LogD (pH = 7.4)
-0.5884426
Log P
1.7172989
Molar Refractivity
69.3656
Polarizability
27.74188
Polar Surface Area
64.99
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.15
LOG S
-1.47
Solubility (Water)
9.50e+00 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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