Molecule

ID:2229

General Information
Structure
MolImage
Molecular Formula
C₆H₁₄NO₈P
Molecular Mass
259.151021
Exact Mass
259.04570304
Charge
0
InChI
InChI=1S/C6H14NO8P/c7-5(6(10)11)3-15-16(12,13)14-2-4(9)1-8/h4-5,8-9H,1-3,7H2,(H,10,11)(H,12,13)/t4-,5-/m0/s1
InChIKey
ZWZWYGMENQVNFU-WHFBIAKZSA-N
Canonic Smiles
OC[C@@H](CO[P@@](=O)(OC[C@@H](C(=O)O)N)O)O
Isomeric Smiles
N[C@@H](CO[P@@](=O)(O)OC[C@@H](O)CO)C(=O)O
Calculated Properties
JChem
Acid pKa
1.5080084
H Acceptors
7
H Donor
5
LogD (pH = 5.5)
-7.0202026
LogD (pH = 7.4)
-7.329075
Log P
-4.308619
Molar Refractivity
49.651
Polarizability
20.718372
Polar Surface Area
159.54
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.8
LOG S
-1.12
Solubility (Water)
1.96e+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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