Molecule

ID:3114

General Information
Structure
MolImage
Molecular Formula
C₉H₁₄N₂O₁₂P₂
Molecular Mass
404.161182
Exact Mass
404.00219716
Charge
0
InChI
InChI=1S/C9H14N2O12P2/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,10,12,15)(H2,16,17,18)/t4-,6-,7+,8+/m0/s1
InChIKey
XCCTYIAWTASOJW-ZAKLUEHWSA-N
Canonic Smiles
O[C@H]1[C@H](CO[P@](=O)(OP(=O)(O)O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Isomeric Smiles
O[C@H]1[C@H](CO[P@@](=O)(O)OP(=O)(O)O)O[C@H]([C@@H]1O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.751743
H Acceptors
10
H Donor
6
LogD (pH = 5.5)
-7.37538
LogD (pH = 7.4)
-8.00681
Log P
-2.9606066
Molar Refractivity
74.3114
Polarizability
30.312477
Polar Surface Area
212.39
Rotatable Bonds
6
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.94
LOG S
-1.66
Solubility (Water)
8.89e+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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