Molecule

ID:2383

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄NO₈P
Molecular Mass
259.151021
Exact Mass
259.04570304
Charge
0
InChI
InChI=1S/C6H14NO8P/c7-3-5(9)4(8)2(15-6(3)10)1-14-16(11,12)13/h2-6,8-10H,1,7H2,(H2,11,12,13)/t2-,3-,4+,5-,6-/m1/s1
InChIKey
XHMJOUIAFHJHBW-VFUOTHLCSA-N
Canonic Smiles
O[C@@H]1O[C@H](COP(=O)(O)O)[C@@H]([C@@H]([C@H]1N)O)O
Isomeric Smiles
N[C@H]1[C@H](O)O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.22317
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-4.2442045
LogD (pH = 7.4)
-5.385255
Log P
-4.1756725
Molar Refractivity
48.4538
Polarizability
20.562544
Polar Surface Area
162.7
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.6
LOG S
-0.87
Solubility (Water)
3.48e+01 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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