Molecule

ID:5384

General Information
Structure
Molecular Formula
C₉H₁₁F₃NO₇PS
Molecular Mass
365.2201106
Exact Mass
364.99459399
Charge
0
InChI
InChI=1S/C9H11F3NO7PS/c10-9(11,12)20-7-1-3-8(4-2-7)22(17,18)13-5-6-19-21(14,15)16/h1-4,13H,5-6H2,(H2,14,15,16)
InChIKey
JDDKDMFCTOZVCJ-UHFFFAOYSA-N
Canonic Smiles
FC(Oc1ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)(F)F
Isomeric Smiles
c1(ccc(cc1)S(=O)(=O)NCCOP(=O)(O)O)OC(F)(F)F
Calculated Properties
JChem
Acid pKa
1.5009782
H Acceptors
6
H Donor
3
LogD (pH = 5.5)
-0.9847814
LogD (pH = 7.4)
-1.8718259
Log P
1.4203962
Molar Refractivity
63.3481
Polarizability
26.756723
Polar Surface Area
122.16
Rotatable Bonds
7
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
0.77
LOG S
-2.02
Solubility (Water)
3.45e+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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