Molecule

ID:57642

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrF₃NO
Molecular Mass
308.0944696
Exact Mass
306.98196057
Charge
0
InChI
InChI=1S/C11H9BrF3NO/c12-9-4-5-16(10(9)17)8-3-1-2-7(6-8)11(13,14)15/h1-3,6,9H,4-5H2
InChIKey
FBWCCKYAGCRWTI-UHFFFAOYSA-N
Canonic Smiles
O=C1C(Br)CCN1c1cccc(c1)C(F)(F)F
Isomeric Smiles
c1cc(cc(c1)N1C(=O)C(CC1)Br)C(F)(F)F
Calculated Properties
JChem
Acid pKa
18.61117
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.7761009
LogD (pH = 7.4)
2.7761009
Log P
2.7761009
Molar Refractivity
60.389
Polarizability
22.360336
Polar Surface Area
20.31
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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