Molecule

ID:2818

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₆O₁₄P₂
Molecular Mass
422.173162
Exact Mass
422.00152845
Charge
0
InChI
InChI=1S/C10H16O14P2/c1-10(9(14)15,24-26(19,20)21)22-5-2-4(8(12)13)3-6(7(5)11)23-25(16,17)18/h3,5-7,11H,2H2,1H3,(H,12,13)(H,14,15)(H2,16,17,18)(H2,19,20,21)/t5-,6-,7+,10+/m0/s1
InChIKey
QUQKBSPZUVNKIF-CLIVKXMMSA-N
Canonic Smiles
O[C@H]1[C@H](C=C(C[C@@H]1O[C@@](C(=O)O)(OP(=O)(O)O)C)C(=O)O)OP(=O)(O)O
Isomeric Smiles
C[C@@](O[C@H]1CC(=C[C@H](OP(=O)(O)O)[C@@H]1O)C(=O)O)(OP(=O)(O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
0.7216174
H Acceptors
12
H Donor
7
LogD (pH = 5.5)
-10.410415
LogD (pH = 7.4)
-15.222936
Log P
-1.5778791
Molar Refractivity
77.7438
Polarizability
31.424503
Polar Surface Area
237.58
Rotatable Bonds
8
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.32
LOG S
-1.73
Solubility (Water)
7.87e+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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