Molecule

ID:71105

General Information
Structure
MolImage
Molecular Formula
C₁₄H₇Br₂N₃O₄
Molecular Mass
441.03108
Exact Mass
438.88032972
Charge
0
InChI
InChI=1S/C14H7Br2N3O4/c15-9-3-6(4-10(16)13(9)20)17-12-8-5-7(19(22)23)1-2-11(8)18-14(12)21/h1-5,20H,(H,17,18,21)
InChIKey
BOBXFWGFAPFGLO-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(/C/1=N/c1cc(Br)c(c(c1)Br)O)cc(cc2)[N+](=O)[O-]
Isomeric Smiles
N1C(=O)/C(=N\c2cc(c(c(c2)Br)O)Br)/c2cc(ccc12)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
5.947206
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
4.155858
LogD (pH = 7.4)
2.9069543
Log P
4.287226
Molar Refractivity
93.7718
Polarizability
33.298626
Polar Surface Area
107.51
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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