Molecule

ID:45106

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₃
Molecular Mass
269.0516
Exact Mass
267.94835403
Charge
0
InChI
InChI=1S/C9H5BrN2O3/c10-5-3-6-8(13)1-2-11-9(6)7(4-5)12(14)15/h1-4H,(H,11,13)
InChIKey
UBZJYKXBOFHZEP-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2c(=O)cc[nH]c2c(c1)[N+](=O)[O-]
Isomeric Smiles
c1(cc(c2c(c1)c(=O)cc[nH]2)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
9.487352
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.6586242
LogD (pH = 7.4)
2.6553066
Log P
2.6586668
Molar Refractivity
59.9662
Polarizability
20.983374
Polar Surface Area
74.92
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
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Molecule Details
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References
Bioactivity
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