Molecule

ID:2854

General Information
Structure
MolImage
Molecular Formula
C₉H₁₂FN₂O₈P
Molecular Mass
326.1723442
Exact Mass
326.0315302
Charge
0
InChI
InChI=1S/C9H12FN2O8P/c10-6-7(20-21(16,17)18)4(3-13)19-8(6)12-2-1-5(14)11-9(12)15/h1-2,4,6-8,13H,3H2,(H,11,14,15)(H2,16,17,18)/t4-,6+,7+,8+/m0/s1
InChIKey
IFIXUMAFUNKIAA-MLQRGLMKSA-N
Canonic Smiles
OC[C@@H]1O[C@H]([C@@H]([C@@H]1OP(=O)(O)O)F)n1ccc(=O)[nH]c1=O
Isomeric Smiles
OC[C@@H]1O[C@H]([C@H](F)[C@@H]1OP(=O)(O)O)n1ccc(=O)[nH]c1=O
Calculated Properties
JChem
Acid pKa
0.5773821
H Acceptors
7
H Donor
4
LogD (pH = 5.5)
-4.27134
LogD (pH = 7.4)
-5.7253675
Log P
-1.6477164
Molar Refractivity
61.7464
Polarizability
24.709314
Polar Surface Area
145.63
Rotatable Bonds
4
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
-0.68
LOG S
-1.56
Solubility (Water)
8.91e+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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