Molecule

ID:2746

General Information
Structure
MolImage
Molecular Formula
C₅H₁₁O₉P
Molecular Mass
246.109201
Exact Mass
246.01406856
Charge
0
InChI
InChI=1S/C5H11O9P/c6-2(1-14-15(11,12)13)3(7)4(8)5(9)10/h2-4,6-8H,1H2,(H,9,10)(H2,11,12,13)/t2-,3+,4+/m1/s1
InChIKey
HNECGPFIYSOYHF-UZBSEBFBSA-N
Canonic Smiles
O[C@@H]([C@@H]([C@@H](C(=O)O)O)O)COP(=O)(O)O
Isomeric Smiles
O[C@H](COP(=O)(O)O)[C@H](O)[C@H](O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.4847407
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-7.341523
LogD (pH = 7.4)
-9.5050335
Log P
-2.9029753
Molar Refractivity
43.1814
Polarizability
17.970013
Polar Surface Area
164.75
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.33
LOG S
-1.09
Solubility (Water)
2.00e+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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