Molecule

ID:2168

General Information
Structure
MolImage
Molecular Formula
C₁₂H₂₃O₁₄P
Molecular Mass
422.276381
Exact Mass
422.08254205
Charge
0
InChI
InChI=1S/C12H23O14P/c13-1-3-5(14)7(16)9(18)11(24-3)26-12-10(19)8(17)6(15)4(25-12)2-23-27(20,21)22/h3-19H,1-2H2,(H2,20,21,22)/t3-,4-,5-,6-,7+,8+,9-,10-,11+,12+/m0/s1
InChIKey
LABSPYBHMPDTEL-JGZVXCDNSA-N
Canonic Smiles
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COP(=O)(O)O)[C@@H]([C@H]([C@@H]2O)O)O)[C@H]([C@@H]([C@H]1O)O)O
Isomeric Smiles
OC[C@@H]1O[C@H](O[C@H]2O[C@@H](COP(=O)(O)O)[C@H](O)[C@@H](O)[C@@H]2O)[C@@H](O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2229091
H Acceptors
13
H Donor
9
LogD (pH = 5.5)
-7.268887
LogD (pH = 7.4)
-8.359058
Log P
-4.826941
Molar Refractivity
79.2096
Polarizability
33.588593
Polar Surface Area
236.06
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.42
LOG S
-1.02
Solubility (Water)
4.06e+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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