Molecule

ID:73663

General Information
Structure
MolImage
Molecular Formula
C₁₂H₆BrCl₂N₃
Molecular Mass
343.00614
Exact Mass
340.91221457
Charge
0
InChI
InChI=1S/C12H6BrCl2N3/c13-12-11(7-1-3-8(14)4-2-7)16-10-6-5-9(15)17-18(10)12/h1-6H
InChIKey
VOOBYVROFBSXFN-UHFFFAOYSA-N
Canonic Smiles
Clc1ccc(cc1)c1nc2n(c1Br)nc(cc2)Cl
Isomeric Smiles
n1c(Cl)ccc2nc(c(n12)Br)c1ccc(cc1)Cl
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
4.5791564
LogD (pH = 7.4)
4.583369
Log P
4.583423
Molar Refractivity
86.6135
Polarizability
30.020054
Polar Surface Area
30.19
Rotatable Bonds
1
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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