Molecule

ID:9504

General Information
Structure
Molecular Formula
C₉H₃ClF₆O
Molecular Mass
276.5629392
Exact Mass
275.97766172
Charge
0
InChI
InChI=1S/C9H3ClF6O/c10-7(17)6-4(8(11,12)13)2-1-3-5(6)9(14,15)16/h1-3H
InChIKey
NQMCJGTVZMBTDS-UHFFFAOYSA-N
Canonic Smiles
ClC(=O)c1c(cccc1C(F)(F)F)C(F)(F)F
Isomeric Smiles
c1(cccc(c1C(=O)Cl)C(F)(F)F)C(F)(F)F
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
3.9198554
LogD (pH = 7.4)
3.9198554
Log P
3.9198554
Molar Refractivity
49.1201
Polarizability
17.172844
Polar Surface Area
17.07
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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