Molecule

ID:98100

General Information
Structure
MolImage
Molecular Formula
C₁₂H₁₂BrFN₂O₂
Molecular Mass
315.1382832
Exact Mass
314.00661785
Charge
0
InChI
InChI=1S/C12H12BrFN2O2/c1-12(2,3)18-11(17)16-10-5-8(13)9(14)4-7(10)6-15-16/h4-6H,1-3H3
InChIKey
PYSWPZXWCOIKDK-UHFFFAOYSA-N
Canonic Smiles
Fc1cc2cnn(c2cc1Br)C(=O)OC(C)(C)C
Isomeric Smiles
n1(c2cc(c(cc2cn1)F)Br)C(=O)OC(C)(C)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.200822
LogD (pH = 7.4)
3.200822
Log P
3.200822
Molar Refractivity
68.6118
Polarizability
27.15894
Polar Surface Area
44.12
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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