Molecule

ID:25326

General Information
Structure
MolImage
Molecular Formula
C₁₆H₉Br₂NO₂
Molecular Mass
407.05616
Exact Mass
404.90000253
Charge
0
InChI
InChI=1S/C16H9Br2NO2/c17-10-3-1-2-9(6-10)15-8-13(16(20)21)12-7-11(18)4-5-14(12)19-15/h1-8H,(H,20,21)
InChIKey
WAFMZMLZEJHETP-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Br
Isomeric Smiles
c1(c2c(nc(c1)c1cc(Br)ccc1)ccc(c2)Br)C(=O)O
Calculated Properties
JChem
Acid pKa
3.5560753
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.4211764
LogD (pH = 7.4)
2.0011344
Log P
5.359064
Molar Refractivity
87.2453
Polarizability
35.68822
Polar Surface Area
50.19
Rotatable Bonds
2
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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