Molecule

ID:5298

General Information
Structure
MolImage
Molecular Formula
C₂₀H₄₂NO₆P
Molecular Mass
423.524341
Exact Mass
423.2749747
Charge
0
InChI
InChI=1S/C20H42NO6P/c1-3-5-7-8-9-10-11-12-13-15-20(23)21-19(14-6-4-2)18-27-28(24,25)26-17-16-22/h19,22H,3-18H2,1-2H3,(H,21,23)(H,24,25)/t19-/m1/s1
InChIKey
SLLQAGCLXXPCKZ-LJQANCHMSA-N
Canonic Smiles
CCCC[C@@H](NC(=O)CCCCCCCCCCC)CO[P@](=O)(OCCO)O
Isomeric Smiles
C(=O)(CCCCCCCCCCC)N[C@@H](CO[P@@](=O)(O)OCCO)CCCC
Calculated Properties
JChem
Acid pKa
1.9124706
H Acceptors
4
H Donor
3
LogD (pH = 5.5)
2.2464397
LogD (pH = 7.4)
2.2213972
Log P
4.490545
Molar Refractivity
111.4831
Polarizability
44.55337
Polar Surface Area
105.09
Rotatable Bonds
20
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
4.08
LOG S
-5.26
Solubility (Water)
2.30e-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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