Molecule

ID:2278

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₈N₂O₁₂P₂
Molecular Mass
444.225042
Exact Mass
444.03349729
Charge
0
InChI
InChI=1S/C12H18N2O12P2/c1-6-4-14(12(17)13-11(6)16)10-3-8(24-7(2)15)9(25-10)5-23-28(21,22)26-27(18,19)20/h4,8-10H,3,5H2,1-2H3,(H,21,22)(H,13,16,17)(H2,18,19,20)/t8-,9+,10-/m0/s1
InChIKey
UWSIAAWKEICIJY-AEJSXWLSSA-N
Canonic Smiles
CC(=O)O[C@H]1C[C@H](O[C@@H]1CO[P@](=O)(OP(=O)(O)O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
CC(=O)O[C@H]1C[C@H](O[C@@H]1CO[P@@](=O)(O)OP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.7517467
H Acceptors
9
H Donor
4
LogD (pH = 5.5)
-5.638051
LogD (pH = 7.4)
-6.2685337
Log P
-1.2232927
Molar Refractivity
86.3093
Polarizability
35.186092
Polar Surface Area
198.23
Rotatable Bonds
8
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.41
LOG S
-1.91
Solubility (Water)
5.43e+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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