Molecule

ID:3987

General Information
Structure
MolImage
Molecular Formula
C₆H₁₃O₁₂PV
Molecular Mass
359.075481
Exact Mass
358.95842199
Charge
0
InChI
InChI=1S/C6H12O9P.H2O.2O.V/c7-1-2-3(8)4(9)5(10)6(14-2)15-16(11,12)13;;;;/h2-6,8-10H,1H2,(H2,11,12,13);1H2;;;/q-1;;;;+2/p-1/t2-,3-,4+,5-,6+;;;;/m0..../s1
InChIKey
SYRDAPWACIANBN-DPXSRCRQSA-M
Canonic Smiles
O[C@@H]1[C@@H](O)[C@H](CO[V](=O)(=O)O)O[C@@H]([C@H]1O)OP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@H](CO[V](=O)(=O)O)O[C@H](OP(=O)(O)O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.1553763
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-6.414001
LogD (pH = 7.4)
-7.5164065
Log P
-4.0783
Molar Refractivity
51.0323
Polarizability
24.839886
Polar Surface Area
200.28
Rotatable Bonds
5
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.06
LOG S
-1.59
Solubility (Water)
9.16e+00 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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