Molecule

ID:75519

General Information
Structure
MolImage
Molecular Formula
C₈H₇BrN₂O₃
Molecular Mass
259.05678
Exact Mass
257.96400409
Charge
0
InChI
InChI=1S/C8H7BrN2O3/c1-10-8(12)5-2-6(9)4-7(3-5)11(13)14/h2-4H,1H3,(H,10,12)
InChIKey
HDFRUPQKYIBRNL-UHFFFAOYSA-N
Canonic Smiles
CNC(=O)c1cc(Br)cc(c1)[N+](=O)[O-]
Isomeric Smiles
O=C(c1cc(cc(c1)[N+](=O)[O-])Br)NC
Calculated Properties
JChem
Acid pKa
13.46182
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.7562989
LogD (pH = 7.4)
1.7562987
Log P
1.756299
Molar Refractivity
54.9806
Polarizability
19.956032
Polar Surface Area
74.92
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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