Molecule

ID:95366

General Information
Structure
Molecular Formula
C₁₄H₁₂BrFN₂O₂
Molecular Mass
339.1596832
Exact Mass
338.00661785
Charge
0
InChI
InChI=1S/C14H12BrFN2O2/c1-9(15)14(19)18-11-4-7-13(17-8-11)20-12-5-2-10(16)3-6-12/h2-9H,1H3,(H,18,19)
InChIKey
MJOHRGRXTHQLPX-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Br)C)Nc1ccc(nc1)Oc1ccc(cc1)F
Isomeric Smiles
N(c1ccc(nc1)Oc1ccc(cc1)F)C(=O)C(Br)C
Calculated Properties
JChem
Acid pKa
12.5066395
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.5223181
LogD (pH = 7.4)
3.5223303
Log P
3.5223336
Molar Refractivity
77.7654
Polarizability
28.977314
Polar Surface Area
51.22
Rotatable Bonds
4
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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