Molecule

ID:86249

General Information
Structure
Molecular Formula
C₆H₃BrCl₃NO
Molecular Mass
291.35712
Exact Mass
288.84635876
Charge
0
InChI
InChI=1S/C6H3BrCl3NO/c7-3-1-4(11-2-3)5(12)6(8,9)10/h1-2,11H
InChIKey
CQLTVLIUJXOOGD-UHFFFAOYSA-N
Canonic Smiles
O=C(C(Cl)(Cl)Cl)c1[nH]cc(c1)Br
Isomeric Smiles
[nH]1c(cc(c1)Br)C(=O)C(Cl)(Cl)Cl
Calculated Properties
JChem
Acid pKa
12.026427
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
3.0519195
LogD (pH = 7.4)
3.0519097
Log P
3.0519197
Molar Refractivity
54.2345
Polarizability
20.61334
Polar Surface Area
32.86
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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