Molecule

ID:5417

General Information
Structure
MolImage
Molecular Formula
C₆H₈F₃N₃O₇P₂
Molecular Mass
353.0863516
Exact Mass
352.97895753
Charge
0
InChI
InChI=1S/C6H8F3N3O7P2/c7-6(8,9)5-11-1-3(4(10)12-5)2-18-21(16,17)19-20(13,14)15/h1H,2H2,(H,16,17)(H2,10,11,12)(H2,13,14,15)
InChIKey
UKNJCTHTCAKKNG-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(ncc1CO[P@@](=O)(OP(=O)(O)O)O)C(F)(F)F
Isomeric Smiles
n1c(C(F)(F)F)nc(N)c(c1)CO[P@](=O)(O)OP(=O)(O)O
Calculated Properties
JChem
Acid pKa
1.8852687
H Acceptors
8
H Donor
4
LogD (pH = 5.5)
-4.0049543
LogD (pH = 7.4)
-4.5918045
Log P
-0.23565508
Molar Refractivity
61.9325
Polarizability
23.208975
Polar Surface Area
165.09
Rotatable Bonds
6
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.65
LOG S
-2.34
Solubility (Water)
1.63e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
Click here to submit data
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
References
Bioactivity
Navigation