Molecule

ID:38379

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-12-7-4-5(8)2-3-6(7)9(10)11/h2-4H,1H3
InChIKey
DJKPQYBFSAJUBS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)ccc1[N+](=O)[O-]
Isomeric Smiles
c1c(cc(c(c1)[N+](=O)[O-])OC)Br
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
17.756289
Polar Surface Area
55.05
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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