Molecule

ID:95287

General Information
Structure
MolImage
Molecular Formula
C₁₅H₇F₆NO₆S
Molecular Mass
443.2745992
Exact Mass
442.98982727
Charge
0
InChI
InChI=1S/C15H7F6NO6S/c16-14(17,18)9-4-10(15(19,20)21)6-12(5-9)29(26,27)28-13-2-1-11(22(24)25)3-8(13)7-23/h1-7H
InChIKey
POHZNUJQTFHRTC-UHFFFAOYSA-N
Canonic Smiles
O=Cc1cc(ccc1OS(=O)(=O)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)[N+](=O)[O-]
Isomeric Smiles
S(=O)(=O)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)Oc1ccc(cc1C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
5
H Donor
0
LogD (pH = 5.5)
4.598255
LogD (pH = 7.4)
4.598255
Log P
4.598255
Molar Refractivity
86.7965
Polarizability
31.564259
Polar Surface Area
106.26
Rotatable Bonds
7
Lipinski's Rule of Five
true
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
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References
Bioactivity
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