Molecule

ID:3593

General Information
Structure
MolImage
Molecular Formula
C₅H₁₂O₉P₂
Molecular Mass
278.090902
Exact Mass
277.99565522
Charge
0
InChI
InChI=1S/C5H12O9P2/c1-5(3-6)4(7)2-12-15(8,9)14-16(10,11)13-5/h4,6-7H,2-3H2,1H3,(H,8,9)(H,10,11)/t4-,5-/m1/s1
InChIKey
SFRQRNJMIIUYDI-RFZPGFLSSA-N
Canonic Smiles
OC[C@@]1(C)O[P@](=O)(O)O[P@](=O)(OC[C@H]1O)O
Isomeric Smiles
C[C@]1(CO)O[P@](=O)(O)O[P@@](=O)(O)OC[C@H]1O
Calculated Properties
JChem
Acid pKa
1.8052549
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
-6.22792
LogD (pH = 7.4)
-6.58361
Log P
-1.837599
Molar Refractivity
49.0836
Polarizability
20.76321
Polar Surface Area
142.75
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.81
LOG S
-1.11
Solubility (Water)
2.14e+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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