Molecule

ID:77074

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃O
Molecular Mass
266.09402
Exact Mass
264.98507389
Charge
0
InChI
InChI=1S/C10H8BrN3O/c11-6-1-2-9(15)7(5-6)8-3-4-13-10(12)14-8/h1-5,15H,(H2,12,13,14)
InChIKey
ZIXNNXPMCCNPCF-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)c1ccnc(n1)N)O
Isomeric Smiles
n1c(nccc1c1cc(ccc1O)Br)N
Calculated Properties
JChem
Acid pKa
8.242268
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.3909073
LogD (pH = 7.4)
2.3398507
Log P
2.3978586
Molar Refractivity
61.7366
Polarizability
23.983603
Polar Surface Area
72.03
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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