Molecule

ID:69906

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c1-4-6(8(11)12)2-5(9)3-7(4)10(13)14/h2-3H,1H3,(H,11,12)
InChIKey
DXUUJILVHXQDCV-UHFFFAOYSA-N
Canonic Smiles
Brc1cc([N+](=O)[O-])c(c(c1)C(=O)O)C
Isomeric Smiles
C(=O)(c1c(c(cc(c1)Br)[N+](=O)[O-])C)O
Calculated Properties
JChem
Acid pKa
3.2794993
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
0.65069485
LogD (pH = 7.4)
-0.57737565
Log P
2.8529868
Molar Refractivity
52.2987
Polarizability
19.453568
Polar Surface Area
80.44
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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