Molecule

ID:24916

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃
Molecular Mass
252.1105
Exact Mass
251.00580934
Charge
0
InChI
InChI=1S/C10H10BrN3/c11-9-7-14(13-10(9)12)6-8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,12,13)
InChIKey
MBQHMPHNPQNNIW-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(nc1N)Cc1ccccc1
Isomeric Smiles
c1(c(nn(c1)Cc1ccccc1)N)Br
Calculated Properties
JChem
Acid pKa
19.002365
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.6585054
LogD (pH = 7.4)
2.659846
Log P
2.6598632
Molar Refractivity
72.2107
Polarizability
22.412325
Polar Surface Area
43.84
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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