Molecule

ID:123457

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrN₃O
Molecular Mass
268.1099
Exact Mass
267.00072396
Charge
0
InChI
InChI=1S/C10H10BrN3O/c1-12-5-9-13-8-3-2-6(11)4-7(8)10(15)14-9/h2-4,12H,5H2,1H3,(H,13,14,15)
InChIKey
LMTBXMTVMLPWDN-UHFFFAOYSA-N
Canonic Smiles
CNCc1nc2ccc(cc2c(=O)[nH]1)Br
Isomeric Smiles
c1(=O)c2c(nc([nH]1)CNC)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
9.658871
H Acceptors
3
H Donor
2
LogD (pH = 5.5)
-1.1555754
LogD (pH = 7.4)
0.5339673
Log P
0.92761743
Molar Refractivity
63.147
Polarizability
23.045143
Polar Surface Area
53.49
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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