Molecule

ID:96041

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrClF₃NO
Molecular Mass
330.5288296
Exact Mass
328.94298822
Charge
0
InChI
InChI=1S/C10H8BrClF3NO/c11-4-3-9(17)16-8-5-6(10(13,14)15)1-2-7(8)12/h1-2,5H,3-4H2,(H,16,17)
InChIKey
OASPNOKQXOSUJR-UHFFFAOYSA-N
Canonic Smiles
BrCCC(=O)Nc1cc(ccc1Cl)C(F)(F)F
Isomeric Smiles
N(c1cc(ccc1Cl)C(F)(F)F)C(=O)CCBr
Calculated Properties
JChem
Acid pKa
12.570792
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.6527011
LogD (pH = 7.4)
3.6526983
Log P
3.6527011
Molar Refractivity
64.1356
Polarizability
23.274952
Polar Surface Area
29.1
Rotatable Bonds
4
Lipinski's Rule of Five
true
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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