Molecule

ID:75522

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂O₃
Molecular Mass
285.09406
Exact Mass
283.97965416
Charge
0
InChI
InChI=1S/C10H9BrN2O3/c11-7-3-6(4-9(5-7)13(15)16)10(14)12-8-1-2-8/h3-5,8H,1-2H2,(H,12,14)
InChIKey
UUXXLHHAEOPFQK-UHFFFAOYSA-N
Canonic Smiles
Brc1cc(cc(c1)[N+](=O)[O-])C(=O)NC1CC1
Isomeric Smiles
[N+](=O)(c1cc(cc(c1)Br)C(=O)NC1CC1)[O-]
Calculated Properties
JChem
Acid pKa
13.426808
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2218635
LogD (pH = 7.4)
2.2218633
Log P
2.2218635
Molar Refractivity
61.1876
Polarizability
22.85839
Polar Surface Area
72.24
Rotatable Bonds
3
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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