Molecule

ID:92063

General Information
Structure
MolImage
Molecular Formula
C₇H₅BrN₂O₃
Molecular Mass
245.0302
Exact Mass
243.94835403
Charge
0
InChI
InChI=1S/C7H5BrN2O3/c8-5-1-4(7(9)11)2-6(3-5)10(12)13/h1-3H,(H2,9,11)
InChIKey
WNYWPPUDAKYNIZ-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)C(=O)N)[N+](=O)[O-]
Isomeric Smiles
O=C(c1cc(cc(c1)[N+](=O)[O-])Br)N
Calculated Properties
JChem
Acid pKa
12.853953
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.5326227
LogD (pH = 7.4)
1.5326242
Log P
1.5326229
Molar Refractivity
49.0797
Polarizability
18.171762
Polar Surface Area
86.23
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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