Molecule

ID:68967

General Information
Structure
MolImage
Molecular Formula
C₉H₅BrN₂O₃
Molecular Mass
269.0516
Exact Mass
267.94835403
Charge
0
InChI
InChI=1S/C9H5BrN2O3/c10-5-1-2-7-6(3-5)9(13)8(4-11-7)12(14)15/h1-4H,(H,11,13)
InChIKey
AMKJVYOALDEARM-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)c(O)c(cn2)[N+](=O)[O-]
Isomeric Smiles
n1cc(c(c2cc(ccc12)Br)O)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
7.1169
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.5259893
LogD (pH = 7.4)
2.092914
Log P
2.536072
Molar Refractivity
56.9077
Polarizability
22.303864
Polar Surface Area
78.94
Rotatable Bonds
1
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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