Molecule

ID:113175

General Information
Structure
MolImage
Molecular Formula
C₇H₃ClF₃NO₄S
Molecular Mass
289.6162296
Exact Mass
288.94234092
Charge
0
InChI
InChI=1S/C7H3ClF3NO4S/c8-5-2-1-4(3-6(5)12(13)14)17(15,16)7(9,10)11/h1-3H
InChIKey
BDIMBZRJVHLTPD-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1Cl)S(=O)(=O)C(F)(F)F
Isomeric Smiles
S(=O)(=O)(C(F)(F)F)c1cc([N+](=O)[O-])c(cc1)Cl
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
3.465994
LogD (pH = 7.4)
3.465994
Log P
3.465994
Molar Refractivity
52.0211
Polarizability
20.072348
Polar Surface Area
79.96
Rotatable Bonds
3
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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