Molecule

ID:3291

General Information
Structure
MolImage
Molecular Formula
C₂₆H₅₇NO₆P+
Molecular Mass
510.707641
Exact Mass
510.39235018
Charge
1
InChI
InChI=1S/C26H56NO6P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-22-31-24-26(28)25-33-34(29,30)32-23-21-27(2,3)4/h26,28H,5-25H2,1-4H3/p+1/t26-/m1/s1
InChIKey
XKBJVQHMEXMFDZ-AREMUKBSSA-O
Canonic Smiles
CCCCCCCCCCCCCCCCCCOC[C@H](CO[P@@](=O)(OCC[N+](C)(C)C)O)O
Isomeric Smiles
CCCCCCCCCCCCCCCCCCOC[C@@H](O)CO[P@](=O)(O)OCC[N+](C)(C)C
Calculated Properties
JChem
Acid pKa
1.8553442
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
4.4861794
LogD (pH = 7.4)
4.486275
Log P
2.4626753
Molar Refractivity
152.8428
Polarizability
56.505726
Polar Surface Area
85.22
Rotatable Bonds
26
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.75
LOG S
-6.15
Solubility (Water)
3.91e-04 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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