Molecule

ID:1503

General Information
Structure
MolImage
Molecular Formula
C₆H₁₅O₁₅P₃
Molecular Mass
420.095583
Exact Mass
419.96237967
Charge
0
InChI
InChI=1S/C6H15O15P3/c7-1-2(8)5(20-23(13,14)15)6(21-24(16,17)18)3(9)4(1)19-22(10,11)12/h1-9H,(H2,10,11,12)(H2,13,14,15)(H2,16,17,18)/t1-,2-,3+,4+,5+,6+/m1/s1
InChIKey
MMWCIQZXVOZEGG-MLQGYMEPSA-N
Canonic Smiles
O[C@H]1[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@H]([C@H]([C@@H]1O)OP(=O)(O)O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@H](OP(=O)(O)O)[C@@H](OP(=O)(O)O)[C@@H](O)[C@H]1OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
0.5363206
H Acceptors
12
H Donor
9
LogD (pH = 5.5)
-11.57853
LogD (pH = 7.4)
-15.176788
Log P
-4.1527076
Molar Refractivity
68.3937
Polarizability
29.101633
Polar Surface Area
260.97
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.86
LOG S
-1.45
Solubility (Water)
1.48e+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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