Molecule
ID:122207
General Information
Molecular Formula
C₁₆H₁₄BrN₃O₂
Molecular Mass
360.20526
Exact Mass
359.0269387
Charge
0
InChI
InChI=1S/C16H14BrN3O2/c1-9-15(17)10(2)20(19-9)8-11-7-13(16(21)22)12-5-3-4-6-14(12)18-11/h3-7H,8H2,1-2H3,(H,21,22)
InChIKey
HQQAXKANKIEYLG-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1cc(Cn2nc(c(c2C)Br)C)nc2c1cccc2
Isomeric Smiles
n1(nc(c(c1C)Br)C)Cc1nc2c(c(C(=O)O)c1)cccc2
Calculated Properties
JChem
Acid pKa
3.6348615
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.1917411
LogD (pH = 7.4)
-0.23305872
Log P
2.818805
Molar Refractivity
97.5933
Polarizability
33.7197
Polar Surface Area
68.01
Rotatable Bonds
3
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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