Molecule

ID:86869

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrCl₂NO₂
Molecular Mass
349.00742
Exact Mass
346.91154586
Charge
0
InChI
InChI=1S/C12H8BrCl2NO2/c1-6-10(9(17)5-13)12(16-18-6)11-7(14)3-2-4-8(11)15/h2-4H,5H2,1H3
InChIKey
AYIUSXHCQDHPHG-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1c(C)onc1c1c(Cl)cccc1Cl
Isomeric Smiles
n1c(c2c(cccc2Cl)Cl)c(c(o1)C)C(=O)CBr
Calculated Properties
JChem
Acid pKa
13.813528
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.059004
LogD (pH = 7.4)
4.059004
Log P
4.0590043
Molar Refractivity
75.163
Polarizability
29.373283
Polar Surface Area
43.1
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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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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