Molecule

ID:3230

General Information
Structure
Molecular Formula
C₂₀H₄₅NO₈P₂
Molecular Mass
489.520722
Exact Mass
489.26204067
Charge
0
InChI
InChI=1S/C20H45NO8P2/c1-3-5-7-9-10-12-15-26-18-20(19-28-31(24,25)27-16-14-21)29-30(22,23)17-13-11-8-6-4-2/h20H,3-19,21H2,1-2H3,(H,22,23)(H,24,25)/t20-/m0/s1
InChIKey
RCCNUBYROFOKAU-FQEVSTJZSA-N
Canonic Smiles
CCCCCCCCOC[C@H](O[P@@](=O)(CCCCCCC)O)CO[P@](=O)(OCCN)O
Isomeric Smiles
CCCCCCCCOC[C@@H](CO[P@@](=O)(O)OCCN)O[P@](=O)(O)CCCCCCC
Calculated Properties
JChem
Acid pKa
0.75328225
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
0.2798836
LogD (pH = 7.4)
0.2575665
Log P
2.3381188
Molar Refractivity
122.0493
Polarizability
49.436565
Polar Surface Area
137.54
Rotatable Bonds
23
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.7
LOG S
-2.78
Solubility (Water)
8.06e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation