Molecule

ID:96069

General Information
Structure
Molecular Formula
C₁₅H₁₀BrClF₃NO
Molecular Mass
392.5982096
Exact Mass
390.95863829
Charge
0
InChI
InChI=1S/C15H10BrClF3NO/c16-13(9-4-2-1-3-5-9)14(22)21-12-8-10(15(18,19)20)6-7-11(12)17/h1-8,13H,(H,21,22)
InChIKey
UEERJPPLSNDSCW-UHFFFAOYSA-N
Canonic Smiles
BrC(C(=O)Nc1cc(ccc1Cl)C(F)(F)F)c1ccccc1
Isomeric Smiles
N(c1c(ccc(c1)C(F)(F)F)Cl)C(=O)C(c1ccccc1)Br
Calculated Properties
JChem
Acid pKa
11.977042
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
5.3521175
LogD (pH = 7.4)
5.352107
Log P
5.352118
Molar Refractivity
83.7941
Polarizability
30.730568
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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