Molecule

ID:1794

General Information
Structure
MolImage
Molecular Formula
C₉H₁₉O₁₇P₃
Molecular Mass
492.158243
Exact Mass
491.98350904
Charge
0
InChI
InChI=1S/C9H19O17P3/c10-1-3(11)2-23-29(21,22)26-7-4(12)5(13)8(24-27(15,16)17)9(6(7)14)25-28(18,19)20/h4-10,12-14H,1-2H2,(H,21,22)(H2,15,16,17)(H2,18,19,20)/t4-,5-,6-,7+,8+,9-/m1/s1
InChIKey
JBQPYAMQMBKZDT-CMLZIERQSA-N
Canonic Smiles
OCC(=O)CO[P@@](=O)(O[C@H]1[C@H](O)[C@@H](O)[C@@H]([C@@H]([C@@H]1O)OP(=O)(O)O)OP(=O)(O)O)O
Isomeric Smiles
OCC(=O)CO[P@](=O)(O)O[C@H]1[C@H](O)[C@@H](O)[C@H](OP(=O)(O)O)[C@H](OP(=O)(O)O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
0.6236015
H Acceptors
13
H Donor
9
LogD (pH = 5.5)
-12.11635
LogD (pH = 7.4)
-14.607677
Log P
-4.784386
Molar Refractivity
84.2139
Polarizability
35.561424
Polar Surface Area
287.27
Rotatable Bonds
10
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.82
LOG S
-1.54
Solubility (Water)
1.43e+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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