Molecule

ID:86797

General Information
Structure
MolImage
Molecular Formula
C₁₂H₉BrClN₃O
Molecular Mass
326.57636
Exact Mass
324.9617516
Charge
0
InChI
InChI=1S/C12H9BrClN3O/c13-8-6-10(11(14)15-7-8)17-12(18)16-9-4-2-1-3-5-9/h1-7H,(H2,16,17,18)
InChIKey
CYECHEVMNRNOIB-UHFFFAOYSA-N
Canonic Smiles
O=C(Nc1cc(Br)cnc1Cl)Nc1ccccc1
Isomeric Smiles
N(c1cc(cnc1Cl)Br)C(=O)Nc1ccccc1
Calculated Properties
JChem
Acid pKa
10.22519
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
3.4939494
LogD (pH = 7.4)
3.4933405
Log P
3.4939573
Molar Refractivity
77.3848
Polarizability
28.018654
Polar Surface Area
54.02
Rotatable Bonds
2
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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