Molecule

ID:3786

General Information
Structure
MolImage
Molecular Formula
C₁₀H₈BrN₃O
Molecular Mass
266.09402
Exact Mass
264.98507389
Charge
0
InChI
InChI=1S/C10H8BrN3O/c11-7-8(6-4-2-1-3-5-6)13-10(12)14-9(7)15/h1-5H,(H3,12,13,14,15)
InChIKey
CIUUIPMOFZIWIZ-UHFFFAOYSA-N
Canonic Smiles
Nc1nc(O)c(c(n1)c1ccccc1)Br
Isomeric Smiles
Nc1nc(c(Br)c(O)n1)c1ccccc1
Calculated Properties
JChem
Acid pKa
11.657723
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
2.9922733
LogD (pH = 7.4)
2.992292
Log P
2.992316
Molar Refractivity
62.0501
Polarizability
24.00329
Polar Surface Area
72.03
Rotatable Bonds
1
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
2.51
LOG S
-2.23
Solubility (Water)
1.56e+00 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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