Molecule

ID:20641

General Information
Structure
Molecular Formula
C₁₂H₈BrF₂NO
Molecular Mass
300.0988264
Exact Mass
298.97573232
Charge
0
InChI
InChI=1S/C12H8BrF2NO/c13-7-1-3-12(10(16)5-7)17-11-4-2-8(14)6-9(11)15/h1-6H,16H2
InChIKey
PVVVFOBRPYJBNM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)N)Oc1ccc(cc1F)F
Isomeric Smiles
O(c1c(cc(cc1)Br)N)c1c(cc(cc1)F)F
Calculated Properties
JChem
Acid pKa
19.916582
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6986246
LogD (pH = 7.4)
3.6987617
Log P
3.6987636
Molar Refractivity
65.0548
Polarizability
24.12142
Polar Surface Area
35.25
Rotatable Bonds
2
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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