Molecule

ID:84249

General Information
Structure
MolImage
Molecular Formula
C₁₅H₁₀BrClN₄O
Molecular Mass
377.6231
Exact Mass
375.97265064
Charge
0
InChI
InChI=1S/C15H10BrClN4O/c16-10-4-5-12-9(7-10)8-11(14(17)19-12)15(22)21-20-13-3-1-2-6-18-13/h1-8H,(H,18,20)(H,21,22)
InChIKey
ONNZCTILIYSASQ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc(c(n2)Cl)C(=O)NNc1ccccn1
Isomeric Smiles
n1c(c(cc2cc(ccc12)Br)C(=O)NNc1ccccn1)Cl
Calculated Properties
JChem
Acid pKa
11.847828
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
3.9409778
LogD (pH = 7.4)
4.05186
Log P
4.0535035
Molar Refractivity
90.3838
Polarizability
34.336124
Polar Surface Area
66.91
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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