Molecule

ID:42754

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₄
Molecular Mass
248.03084
Exact Mass
246.94801968
Charge
0
InChI
InChI=1S/C7H6BrNO4/c1-13-4-2-5(8)7(10)6(3-4)9(11)12/h2-3,10H,1H3
InChIKey
GAVVLRJHVWIDPK-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c(c(c1)[N+](=O)[O-])O
Isomeric Smiles
c1c(cc(c(c1Br)O)[N+](=O)[O-])OC
Calculated Properties
JChem
Acid pKa
5.5506186
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
1.9480876
LogD (pH = 7.4)
0.5951844
Log P
2.220746
Molar Refractivity
49.4496
Polarizability
18.480396
Polar Surface Area
75.28
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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