Molecule

ID:1631

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₄N₂O₁₇P₂
Molecular Mass
566.301782
Exact Mass
566.05502058
Charge
0
InChI
InChI=1S/C15H24N2O17P2/c18-3-5-8(20)10(22)12(24)14(32-5)33-36(28,29)34-35(26,27)30-4-6-9(21)11(23)13(31-6)17-2-1-7(19)16-15(17)25/h1-2,5-6,8-14,18,20-24H,3-4H2,(H,26,27)(H,28,29)(H,16,19,25)/t5-,6-,8-,9-,10+,11+,12-,13+,14+/m0/s1
InChIKey
HSCJRCZFDFQWRP-LJMZODOWSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.7126004
H Acceptors
14
H Donor
9
LogD (pH = 5.5)
-9.425037
LogD (pH = 7.4)
-9.745722
Log P
-4.9966083
Molar Refractivity
106.4558
Polarizability
44.259937
Polar Surface Area
291.54
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.43
LOG S
-1.58
Solubility (Water)
1.50e+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