Molecule

ID:24235

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₃
Molecular Mass
233.0195
Exact Mass
231.94835403
Charge
0
InChI
InChI=1S/C6H5BrN2O3/c1-12-6-5(7)2-4(3-8-6)9(10)11/h2-3H,1H3
InChIKey
VRCSBPXFYAADHQ-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1Br)[N+](=O)[O-]
Isomeric Smiles
c1(cnc(c(c1)Br)OC)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.9010965
LogD (pH = 7.4)
1.9010965
Log P
1.9010965
Molar Refractivity
44.6211
Polarizability
17.000277
Polar Surface Area
65.26
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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