Molecule

ID:63461

General Information
Structure
MolImage
Molecular Formula
C₆H₃BrN₂O₃
Molecular Mass
231.00362
Exact Mass
229.93270397
Charge
0
InChI
InChI=1S/C6H3BrN2O3/c7-4-1-6(9(11)12)5(3-10)8-2-4/h1-3H
InChIKey
HDDQWSRCVIZQIJ-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(Br)cnc1C=O
Isomeric Smiles
Brc1cc(c(nc1)C=O)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.8513557
LogD (pH = 7.4)
1.8513557
Log P
1.8513557
Molar Refractivity
45.0474
Polarizability
16.417038
Polar Surface Area
75.78
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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