Molecule
ID:98716
General Information
Molecular Formula
C₉H₇BrF₂O₂
Molecular Mass
265.0514864
Exact Mass
263.9597479
Charge
0
InChI
InChI=1S/C9H7BrF2O2/c1-14-9-6(11)2-5(3-7(9)12)8(13)4-10/h2-3H,4H2,1H3
InChIKey
OLYLHIPGAFRNAE-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(F)c(c(c1)F)OC
Isomeric Smiles
O(c1c(cc(cc1F)C(=O)CBr)F)C
Calculated Properties
JChem
Acid pKa
15.245214
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.381465
LogD (pH = 7.4)
2.381465
Log P
2.381465
Molar Refractivity
51.0935
Polarizability
19.088459
Polar Surface Area
26.3
Rotatable Bonds
3
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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