Molecule

ID:97386

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrFO₃
Molecular Mass
263.0604232
Exact Mass
261.96408434
Charge
0
InChI
InChI=1S/C9H8BrFO3/c1-14-9-2-5(8(13)4-10)6(11)3-7(9)12/h2-3,12H,4H2,1H3
InChIKey
RMETYQMWSZTJIT-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1cc(OC)c(cc1F)O
Isomeric Smiles
Oc1cc(c(cc1OC)C(=O)CBr)F
Calculated Properties
JChem
Acid pKa
7.371553
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9294468
LogD (pH = 7.4)
1.6234854
Log P
1.9351977
Molar Refractivity
52.858
Polarizability
19.904057
Polar Surface Area
46.53
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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