Molecule

ID:5381

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₁F₃NO₆P
Molecular Mass
329.1664106
Exact Mass
329.02760837
Charge
0
InChI
InChI=1S/C10H11F3NO6P/c11-10(12,13)20-8-3-1-7(2-4-8)9(15)14-5-6-19-21(16,17)18/h1-4H,5-6H2,(H,14,15)(H2,16,17,18)
InChIKey
YAHFSBJEYPSDPU-UHFFFAOYSA-N
Canonic Smiles
O=C(c1ccc(cc1)OC(F)(F)F)NCCOP(=O)(O)O
Isomeric Smiles
c1(ccc(cc1)C(=O)NCCOP(=O)(O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
1.5367565
H Acceptors
5
H Donor
3
LogD (pH = 5.5)
-0.7366051
LogD (pH = 7.4)
-1.5984478
Log P
1.6650057
Molar Refractivity
60.2686
Polarizability
24.207462
Polar Surface Area
105.09
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
1.02
LOG S
-3.34
Solubility (Water)
1.52e-01 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