Molecule

ID:3472

General Information
Structure
MolImage
Molecular Formula
C₉H₁₃N₂O₉P
Molecular Mass
324.181281
Exact Mass
324.03586664
Charge
0
InChI
InChI=1S/C9H13N2O9P/c12-5-4(2-19-21(16,17)18)20-7(6(5)13)3-1-10-9(15)11-8(3)14/h1,4-7,12-13H,2H2,(H2,16,17,18)(H2,10,11,14,15)/t4-,5-,6+,7-/m0/s1
InChIKey
MOBMOJGXNHLLIR-YTLHQDLWSA-N
Canonic Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1c1c[nH]c(=O)[nH]c1=O)COP(=O)(O)O
Isomeric Smiles
O[C@@H]1[C@@H](O)[C@@H](O[C@H]1COP(=O)(O)O)c1c[nH]c(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
1.2291152
H Acceptors
8
H Donor
6
LogD (pH = 5.5)
-5.6646924
LogD (pH = 7.4)
-6.753407
Log P
-3.2237139
Molar Refractivity
63.3139
Polarizability
25.509138
Polar Surface Area
174.65
Rotatable Bonds
4
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.86
LOG S
-1.64
Solubility (Water)
7.51e+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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