Molecule

ID:1610

General Information
Structure
MolImage
Molecular Formula
C₇H₁₅O₇P
Molecular Mass
242.163561
Exact Mass
242.05553945
Charge
0
InChI
InChI=1S/C7H15O7P/c8-3-1-5(9)7(11)6(10)2-4-15(12,13)14/h2,4-11H,1,3H2,(H2,12,13,14)/b4-2+/t5-,6-,7+/m1/s1
InChIKey
CZQSGBWQBMZTMQ-AEVYZNAZSA-N
Canonic Smiles
OCC[C@H]([C@@H]([C@@H](/C=C/P(=O)(O)O)O)O)O
Isomeric Smiles
OCC[C@@H](O)[C@H](O)[C@H](O)/C=C/P(=O)(O)O
Calculated Properties
JChem
Acid pKa
3.537203
H Acceptors
7
H Donor
6
LogD (pH = 5.5)
-5.164418
LogD (pH = 7.4)
-5.681462
Log P
-3.3590882
Molar Refractivity
51.5361
Polarizability
20.403273
Polar Surface Area
138.45
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.92
LOG S
-1.06
Solubility (Water)
2.10e+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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