Molecule

ID:68005

General Information
Structure
Molecular Formula
C₆H₄BrNO₃
Molecular Mass
218.00486
Exact Mass
216.93745499
Charge
0
InChI
InChI=1S/C6H4BrNO3/c7-4-1-2-5(8(10)11)6(9)3-4/h1-3,9H
InChIKey
DTWHNSNSUBKGTC-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(c(c1)O)[N+](=O)[O-]
Isomeric Smiles
c1(c(ccc(c1)Br)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
5.957054
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
2.2498195
LogD (pH = 7.4)
1.022109
Log P
2.3784173
Molar Refractivity
41.9822
Polarizability
15.91129
Polar Surface Area
63.37
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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