Molecule

ID:3117

General Information
Structure
MolImage
Molecular Formula
C₂₂H₄₅O₉P
Molecular Mass
484.561061
Exact Mass
484.28011965
Charge
0
InChI
InChI=1S/C22H45O9P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22(26)29-17-21(25)19-31-32(27,28)30-18-20(24)16-23/h20-21,23-25H,2-19H2,1H3,(H,27,28)/t20-,21+/m1/s1
InChIKey
BVJSKAUUFXBDOB-RTWAWAEBSA-N
Canonic Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@](=O)(OC[C@@H](CO)O)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCC(=O)OC[C@H](O)CO[P@@](=O)(O)OC[C@H](O)CO
Calculated Properties
JChem
Acid pKa
1.8910573
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
1.6641995
LogD (pH = 7.4)
1.6399169
Log P
4.0159974
Molar Refractivity
121.7175
Polarizability
49.11334
Polar Surface Area
142.75
Rotatable Bonds
24
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.57
LOG S
-5.18
Solubility (Water)
3.29e-03 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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