Molecule

ID:5982

General Information
Structure
MolImage
Molecular Formula
C₁₉H₃₂N₂O₆P
Molecular Mass
415.440941
Exact Mass
415.19979838
Charge
0
InChI
InChI=1S/C19H33N2O6P/c1-3-4-5-6-7-8-9-10-17(22)12-20-13-18-16(14-27-28(24,25)26)11-21-15(2)19(18)23/h11,13,23-26,28H,3-10,12,14H2,1-2H3/b20-13+
InChIKey
VERCTSZYCODNLU-DEDYPNTBSA-N
Canonic Smiles
CCCCCCCCCC(=O)C/N=C/c1c(cnc(c1O)C)COP(O)(O)O
Isomeric Smiles
CCCCCCCCCC(=O)C/N=C/c1c(O)c(C)ncc1COP(O)(O)O
Calculated Properties
JChem
Acid pKa
8.39957
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
2.156245
LogD (pH = 7.4)
0.90400636
Log P
2.4928
Molar Refractivity
109.7762
Polarizability
42.601475
Polar Surface Area
132.47
Rotatable Bonds
14
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.65
LOG S
-4.46
Solubility (Water)
1.44e-02 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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