Molecule

ID:122351

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrClN₃
Molecular Mass
286.55556
Exact Mass
284.96683698
Charge
0
InChI
InChI=1S/C10H9BrClN3/c11-8-3-1-7(2-4-8)5-15-6-9(12)10(13)14-15/h1-4,6H,5H2,(H2,13,14)
InChIKey
QZWODEPNWNACLC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)Cn1cc(c(n1)N)Cl
Isomeric Smiles
c1(c(nn(c1)Cc1ccc(Br)cc1)N)Cl
Calculated Properties
JChem
Acid pKa
18.36014
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
3.2629244
LogD (pH = 7.4)
3.2638955
Log P
3.263908
Molar Refractivity
77.0155
Polarizability
24.39958
Polar Surface Area
43.84
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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