Molecule

ID:3073

General Information
Structure
MolImage
Molecular Formula
C₈H₁₈NO₈P
Molecular Mass
287.204181
Exact Mass
287.07700317
Charge
0
InChI
InChI=1S/C8H18NO8P/c1-15-18(14,16-2)9-8-7(13)6(12)5(11)4(3-10)17-8/h4-8,10-13H,3H2,1-2H3,(H,9,14)/t4-,5-,6+,7-,8-/m0/s1
InChIKey
LJBUJRWZZYUNKX-RLMOJYMMSA-N
Canonic Smiles
OC[C@@H]1O[C@H](NP(=O)(OC)OC)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
COP(=O)(N[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O)OC
Calculated Properties
JChem
Acid pKa
12.331854
H Acceptors
6
H Donor
5
LogD (pH = 5.5)
-3.0293446
LogD (pH = 7.4)
-3.0293493
Log P
-3.0293443
Molar Refractivity
57.7107
Polarizability
24.176212
Polar Surface Area
137.71
Rotatable Bonds
5
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-2.26
LOG S
-0.95
Solubility (Water)
3.26e+01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation