Molecule

ID:40511

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrFO₃
Molecular Mass
337.1405032
Exact Mass
335.9797344
Charge
0
InChI
InChI=1S/C15H10BrFO3/c16-11-6-7-14(12(17)9-11)20-13-4-2-1-3-10(13)5-8-15(18)19/h1-9H,(H,18,19)/b8-5+
InChIKey
VDHMQMOFCCSGMC-VMPITWQZSA-N
Canonic Smiles
OC(=O)/C=C/c1ccccc1Oc1ccc(cc1F)Br
Isomeric Smiles
O(c1c(cc(cc1)Br)F)c1c(/C=C/C(=O)O)cccc1
Calculated Properties
JChem
Acid pKa
3.6117668
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6638224
LogD (pH = 7.4)
1.2089309
Log P
4.547828
Molar Refractivity
77.1399
Polarizability
29.064823
Polar Surface Area
46.53
Rotatable Bonds
4
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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