Molecule

ID:32403

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₂BrF₃N₂O₂
Molecular Mass
401.1778896
Exact Mass
400.00342429
Charge
0
InChI
InChI=1S/C16H12BrF3N2O2/c17-9-14(23)21-12-5-1-3-10(7-12)15(24)22-13-6-2-4-11(8-13)16(18,19)20/h1-8H,9H2,(H,21,23)(H,22,24)
InChIKey
JADAUGOTQSXXGC-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)Nc1cccc(c1)C(=O)Nc1cccc(c1)C(F)(F)F
Isomeric Smiles
C(c1cc(NC(=O)c2cc(NC(=O)CBr)ccc2)ccc1)(F)(F)F
Calculated Properties
JChem
Acid pKa
11.28718
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.903528
LogD (pH = 7.4)
3.903475
Log P
3.9035285
Molar Refractivity
90.1649
Polarizability
31.860498
Polar Surface Area
58.2
Rotatable Bonds
5
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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