Molecule

ID:67015

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃
Molecular Mass
250.09462
Exact Mass
248.99015927
Charge
0
InChI
InChI=1S/C10H8BrN3/c11-8-6-13-10(12)14-9(8)7-4-2-1-3-5-7/h1-6H,(H2,12,13,14)
InChIKey
FSUHHAQAUXBQJK-UHFFFAOYSA-N
Canonic Smiles
Nc1ncc(c(n1)c1ccccc1)Br
Isomeric Smiles
c1(nc(c(cn1)Br)c1ccccc1)N
Calculated Properties
JChem
Acid pKa
16.408205
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.698167
LogD (pH = 7.4)
2.7013826
Log P
2.701424
Molar Refractivity
59.7557
Polarizability
23.336697
Polar Surface Area
51.8
Rotatable Bonds
1
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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