Molecule

ID:68466

General Information
Structure
MolImage
Molecular Formula
C₉H₄BrClN₂O₂
Molecular Mass
287.49726
Exact Mass
285.91446706
Charge
0
InChI
InChI=1S/C9H4BrClN2O2/c10-5-1-2-6-7(3-5)12-4-8(9(6)11)13(14)15/h1-4H
InChIKey
KGTVATADCQABRD-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)ncc(c2Cl)[N+](=O)[O-]
Isomeric Smiles
n1cc(c(c2ccc(cc12)Br)Cl)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
3.443682
LogD (pH = 7.4)
3.443682
Log P
3.443682
Molar Refractivity
58.7274
Polarizability
23.62596
Polar Surface Area
56.03
Rotatable Bonds
1
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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