Molecule

ID:95198

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₃BrF₃NO₃
Molecular Mass
404.1785296
Exact Mass
403.00308994
Charge
0
InChI
InChI=1S/C16H13BrF3NO3/c17-10-9-15(22)21-11-1-3-12(4-2-11)23-13-5-7-14(8-6-13)24-16(18,19)20/h1-8H,9-10H2,(H,21,22)
InChIKey
UNOGYAIWFCQAIZ-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F
Isomeric Smiles
N(c1ccc(cc1)Oc1ccc(cc1)OC(F)(F)F)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
14.583369
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
5.1022067
LogD (pH = 7.4)
5.1022067
Log P
5.1022067
Molar Refractivity
82.6682
Polarizability
32.124813
Polar Surface Area
47.56
Rotatable Bonds
7
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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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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