Molecule

ID:113229

General Information
Structure
MolImage
Molecular Formula
C₂₁H₁₄BrN₃O₂
Molecular Mass
420.25876
Exact Mass
419.0269387
Charge
0
InChI
InChI=1S/C21H14BrN3O2/c22-15-8-11-18-17(12-15)19(13-4-2-1-3-5-13)25-21(24-18)23-16-9-6-14(7-10-16)20(26)27/h1-12H,(H,26,27)(H,23,24,25)
InChIKey
QQUBTOQQOGRENN-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(nc(n2)Nc1ccc(cc1)C(=O)O)c1ccccc1
Isomeric Smiles
c1(nc(c2c(n1)ccc(c2)Br)c1ccccc1)Nc1ccc(C(=O)O)cc1
Calculated Properties
JChem
Acid pKa
4.583841
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
5.037778
LogD (pH = 7.4)
3.262701
Log P
6.0031857
Molar Refractivity
106.8759
Polarizability
42.69801
Polar Surface Area
75.11
Rotatable Bonds
4
Lipinski's Rule of Five
false
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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