Molecule

ID:96071

General Information
Structure
Molecular Formula
C₁₄H₁₀BrF₂NO
Molecular Mass
326.1361064
Exact Mass
324.99138239
Charge
0
InChI
InChI=1S/C14H10BrF2NO/c15-12(9-5-2-1-3-6-9)14(19)18-13-10(16)7-4-8-11(13)17/h1-8,12H,(H,18,19)
InChIKey
NOVZZXDBBHMTTH-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)Nc1c(F)cccc1F)c1ccccc1
Isomeric Smiles
N(c1c(cccc1F)F)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
10.318801
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
4.1556225
LogD (pH = 7.4)
4.1551313
Log P
4.1556287
Molar Refractivity
73.4484
Polarizability
26.998978
Polar Surface Area
29.1
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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