Molecule

ID:39855

General Information
Structure
MolImage
Molecular Formula
C₁₂H₄F₅NO₅S
Molecular Mass
369.220876
Exact Mass
368.97303433
Charge
0
InChI
InChI=1S/C12H4F5NO5S/c13-7-8(14)10(16)12(11(17)9(7)15)23-24(21,22)6-3-1-2-5(4-6)18(19)20/h1-4H
InChIKey
JWVLENLDKBAWLF-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cccc(c1)S(=O)(=O)Oc1c(F)c(F)c(c(c1F)F)F
Isomeric Smiles
c1(cccc(c1)[N+](=O)[O-])S(=O)(=O)Oc1c(c(c(c(c1F)F)F)F)F
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.8435655
LogD (pH = 7.4)
3.8435655
Log P
3.8435655
Molar Refractivity
69.3471
Polarizability
25.954556
Polar Surface Area
89.19
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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