Molecule

ID:2893

General Information
Structure
Molecular Formula
C₁₀H₁₄FN₂O₇P
Molecular Mass
324.1995242
Exact Mass
324.05226565
Charge
0
InChI
InChI=1S/C10H14FN2O7P/c1-5-3-13(10(15)12-9(5)14)8-2-6(11)7(20-8)4-19-21(16,17)18/h3,6-8H,2,4H2,1H3,(H,12,14,15)(H2,16,17,18)/t6-,7+,8+/m0/s1
InChIKey
GGCAVPJXJISBOA-XLPZGREQSA-N
Canonic Smiles
F[C@H]1C[C@@H](O[C@@H]1COP(=O)(O)O)n1cc(C)c(=O)[nH]c1=O
Isomeric Smiles
n1(cc(c(=O)[nH]c1=O)C)[C@@H]1O[C@@H]([C@@H](F)C1)COP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.2178723
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-2.7943237
LogD (pH = 7.4)
-3.8901477
Log P
-0.35152784
Molar Refractivity
64.5928
Polarizability
25.750584
Polar Surface Area
125.4
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.81
LOG S
-1.73
Solubility (Water)
6.05e+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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