Molecule
ID:97974
General Information
Molecular Formula
C₆H₇BrClF₃O
Molecular Mass
267.4713896
Exact Mass
265.93208918
Charge
0
InChI
InChI=1S/C6H7BrClF3O/c1-4(12)2-3-5(8,9)6(7,10)11/h2-3H2,1H3
InChIKey
IPNZTHFBEOLUHV-UHFFFAOYSA-N
Canonic Smiles
CC(=O)CCC(C(Br)(F)F)(Cl)F
Isomeric Smiles
O=C(C)CCC(F)(C(F)(F)Br)Cl
Calculated Properties
JChem
Acid pKa
16.323181
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7223318
LogD (pH = 7.4)
2.7223318
Log P
2.7223318
Molar Refractivity
43.8494
Polarizability
16.561258
Polar Surface Area
17.07
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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