Molecule

ID:2685

General Information
Structure
MolImage
Molecular Formula
C₁₅H₂₃FN₂O₁₆P₂
Molecular Mass
568.2928452
Exact Mass
568.05068415
Charge
0
InChI
InChI=1S/C15H23FN2O16P2/c16-8-11(23)9(21)5(3-19)32-14(8)33-36(28,29)34-35(26,27)30-4-6-10(22)12(24)13(31-6)18-2-1-7(20)17-15(18)25/h1-2,5-6,8-14,19,21-24H,3-4H2,(H,26,27)(H,28,29)(H,17,20,25)/t5-,6+,8-,9-,10+,11-,12-,13-,14+/m1/s1
InChIKey
NGTCPFGWXMBZEP-IRCXUGDUSA-N
Canonic Smiles
OC[C@H]1O[C@@H](O[P@](=O)(O[P@@](=O)(OC[C@@H]2O[C@H]([C@@H]([C@H]2O)O)n2ccc(=O)[nH]c2=O)O)O)[C@@H]([C@H]([C@@H]1O)O)F
Isomeric Smiles
OC[C@H]1O[C@@H](O[P@@](=O)(O)O[P@](=O)(O)OC[C@@H]2O[C@H]([C@H](O)[C@H]2O)n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H](O)[C@@H]1O
Calculated Properties
JChem
Acid pKa
1.7111595
H Acceptors
13
H Donor
8
LogD (pH = 5.5)
-8.534434
LogD (pH = 7.4)
-8.854638
Log P
-4.1055164
Molar Refractivity
104.7637
Polarizability
43.460922
Polar Surface Area
271.31
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.94
LOG S
-1.42
Solubility (Water)
2.17e+01 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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