Molecule

ID:56213

General Information
Structure
MolImage
Molecular Formula
C₁₆H₁₁BrN₂O₂
Molecular Mass
343.17474
Exact Mass
342.0003896
Charge
0
InChI
InChI=1S/C16H11BrN2O2/c17-10-4-5-14-12(7-10)13(16(20)21)8-15(19-14)9-2-1-3-11(18)6-9/h1-8H,18H2,(H,20,21)
InChIKey
GYFAFNQNGQBBHE-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(cc(n2)c1cccc(c1)N)C(=O)O
Isomeric Smiles
Nc1cc(ccc1)c1nc2ccc(Br)cc2c(c1)C(=O)O
Calculated Properties
JChem
Acid pKa
3.8482153
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
1.8321879
LogD (pH = 7.4)
0.4079231
Log P
3.069937
Molar Refractivity
84.3229
Polarizability
34.019993
Polar Surface Area
76.21
Rotatable Bonds
2
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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