Molecule

ID:79662

General Information
Structure
MolImage
Molecular Formula
C₁₀H₁₀BrClN₂O₃
Molecular Mass
321.555
Exact Mass
319.95633187
Charge
0
InChI
InChI=1S/C10H10BrClN2O3/c1-6(11)4-10(15)13-8-3-2-7(12)5-9(8)14(16)17/h2-3,5-6H,4H2,1H3,(H,13,15)
InChIKey
DBZMOLFRJVMPNZ-UHFFFAOYSA-N
Canonic Smiles
CC(CC(=O)Nc1ccc(cc1[N+](=O)[O-])Cl)Br
Isomeric Smiles
[N+](=O)(c1c(ccc(c1)Cl)NC(=O)CC(Br)C)[O-]
Calculated Properties
JChem
Acid pKa
11.573878
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
3.1314116
LogD (pH = 7.4)
3.1313841
Log P
3.1314118
Molar Refractivity
69.9054
Polarizability
25.631014
Polar Surface Area
74.92
Rotatable Bonds
4
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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