Molecule

ID:86795

General Information
Structure
MolImage
Molecular Formula
C₁₂H₈BrCl₂N₃O
Molecular Mass
361.02142
Exact Mass
358.92277925
Charge
0
InChI
InChI=1S/C12H8BrCl2N3O/c13-7-5-10(11(15)16-6-7)18-12(19)17-9-3-1-8(14)2-4-9/h1-6H,(H2,17,18,19)
InChIKey
QCGKNVLTMZSQLB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Br)cnc1Cl)Nc1ccc(cc1)Cl
Isomeric Smiles
N(c1cc(cnc1Cl)Br)C(=O)Nc1ccc(cc1)Cl
Calculated Properties
JChem
Acid pKa
10.224578
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
4.097994
LogD (pH = 7.4)
4.0973845
Log P
4.098002
Molar Refractivity
82.1896
Polarizability
29.98261
Polar Surface Area
54.02
Rotatable Bonds
2
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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