Molecule

ID:3812

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉O₇P
Molecular Mass
270.216721
Exact Mass
270.08683958
Charge
0
InChI
InChI=1S/C9H19O7P/c1-2-3-4-5-9(11)15-6-8(10)7-16-17(12,13)14/h8,10H,2-7H2,1H3,(H2,12,13,14)/t8-/m0/s1
InChIKey
FIMVTNBZKNVWDN-QMMMGPOBSA-N
Canonic Smiles
CCCCCC(=O)OC[C@@H](COP(=O)(O)O)O
Isomeric Smiles
OP(=O)(O)OC[C@@H](O)COC(=O)CCCCC
Calculated Properties
JChem
Acid pKa
1.5053178
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-1.8918049
LogD (pH = 7.4)
-2.774165
Log P
0.5127872
Molar Refractivity
58.9704
Polarizability
23.859968
Polar Surface Area
113.29
Rotatable Bonds
10
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.03
LOG S
-1.48
Solubility (Water)
8.94e+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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