Molecule

ID:81682

General Information
Structure
MolImage
Molecular Formula
C₁₁H₅Br₂Cl₂NO₂
Molecular Mass
413.8769
Exact Mass
410.80640777
Charge
0
InChI
InChI=1S/C11H5Br2Cl2NO2/c1-4-2-5(12)9(6(13)3-4)16-10(17)7(14)8(15)11(16)18/h2-3H,1H3
InChIKey
KSIPQPJDGQDGQM-UHFFFAOYSA-N
Canonic Smiles
O=C1C(=C(C(=O)N1c1c(Br)cc(cc1Br)C)Cl)Cl
Isomeric Smiles
N1(c2c(cc(cc2Br)C)Br)C(=O)C(=C(C1=O)Cl)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.074563
LogD (pH = 7.4)
4.074563
Log P
4.074563
Molar Refractivity
77.8951
Polarizability
29.63884
Polar Surface Area
37.38
Rotatable Bonds
1
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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