Molecule

ID:66746

General Information
Structure
MolImage
Molecular Formula
C₇H₄BrNO₃
Molecular Mass
230.01556
Exact Mass
228.93745499
Charge
0
InChI
InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)7(3-6)9(11)12/h1-4H
InChIKey
GSXUXSXBEUJRAJ-UHFFFAOYSA-N
Canonic Smiles
O=Cc1ccc(cc1[N+](=O)[O-])Br
Isomeric Smiles
C(=O)c1c(cc(cc1)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.394485
LogD (pH = 7.4)
2.394485
Log P
2.394485
Molar Refractivity
46.5853
Polarizability
17.16899
Polar Surface Area
60.21
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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