Molecule

ID:44143

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₄BrFN₂O₂
Molecular Mass
317.1541632
Exact Mass
316.02226792
Charge
0
InChI
InChI=1S/C12H14BrFN2O2/c1-12(2,3)18-11(17)16-15-7-8-4-5-9(13)6-10(8)14/h4-7H,1-3H3,(H,16,17)/b15-7+
InChIKey
UWPLZOFFMZJGKF-VIZOYTHASA-N
Canonic Smiles
O=C(OC(C)(C)C)N/N=C/c1ccc(cc1F)Br
Isomeric Smiles
C(=O)(OC(C)(C)C)N/N=C/c1c(cc(cc1)Br)F
Calculated Properties
JChem
Acid pKa
10.633641
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.693662
LogD (pH = 7.4)
3.6934412
Log P
3.6936657
Molar Refractivity
70.8334
Polarizability
26.63538
Polar Surface Area
50.69
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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