Molecule

ID:89928

General Information
Structure
Molecular Formula
C₈H₆BrNO₄
Molecular Mass
260.04154
Exact Mass
258.94801968
Charge
0
InChI
InChI=1S/C8H6BrNO4/c9-6-2-1-5(3-8(11)12)7(4-6)10(13)14/h1-2,4H,3H2,(H,11,12)
InChIKey
LBZPHZBNFDOCCR-UHFFFAOYSA-N
Canonic Smiles
OC(=O)Cc1ccc(cc1[N+](=O)[O-])Br
Isomeric Smiles
O=C(Cc1ccc(cc1[N+](=O)[O-])Br)O
Calculated Properties
JChem
Acid pKa
2.4734828
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
-0.58857054
LogD (pH = 7.4)
-1.1926742
Log P
2.319731
Molar Refractivity
51.3089
Polarizability
19.539001
Polar Surface Area
80.44
Rotatable Bonds
3
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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