Molecule

ID:87328

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-12-6-4-2-3-5(8)7(6)9(10)11/h2-4H,1H3
InChIKey
ORSPVBUIPTYLLO-UHFFFAOYSA-N
Canonic Smiles
COc1cccc(c1[N+](=O)[O-])Br
Isomeric Smiles
O(c1c(c(ccc1)Br)[N+](=O)[O-])C
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5243113
LogD (pH = 7.4)
2.5243113
Log P
2.5243113
Molar Refractivity
47.4687
Polarizability
17.762848
Polar Surface Area
55.05
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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