Molecule

ID:84489

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrCl₂N₃
Molecular Mass
345.02202
Exact Mass
342.92786463
Charge
0
InChI
InChI=1S/C12H8BrCl2N3/c13-9-1-3-10(4-2-9)18-16-7-8-5-11(14)17-12(15)6-8/h1-7,18H
InChIKey
JMWMZELLQWQVEN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)N/N=C/c1cc(Cl)nc(c1)Cl
Isomeric Smiles
n1c(cc(cc1Cl)/C=N/Nc1ccc(cc1)Br)Cl
Calculated Properties
JChem
Acid pKa
17.024607
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
4.9977293
LogD (pH = 7.4)
5.000014
Log P
5.000137
Molar Refractivity
81.5778
Polarizability
29.467787
Polar Surface Area
37.28
Rotatable Bonds
3
Lipinski's Rule of Five
false
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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