Molecule

ID:77069

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃
Molecular Mass
250.09462
Exact Mass
248.99015927
Charge
0
InChI
InChI=1S/C10H8BrN3/c11-8-3-1-7(2-4-8)9-5-6-13-10(12)14-9/h1-6H,(H2,12,13,14)
InChIKey
ULMOYCJVOJTPCJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ccnc(n1)N
Isomeric Smiles
n1ccc(nc1N)c1ccc(cc1)Br
Calculated Properties
JChem
Acid pKa
16.539665
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.683989
LogD (pH = 7.4)
2.7011995
Log P
2.701424
Molar Refractivity
59.7557
Polarizability
23.322376
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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