Molecule

ID:68291

General Information
Structure
MolImage
Molecular Formula
C₇H₃BrN₂O₂
Molecular Mass
227.01492
Exact Mass
225.93778935
Charge
0
InChI
InChI=1S/C7H3BrN2O2/c8-6-2-1-5(4-9)7(3-6)10(11)12/h1-3H
InChIKey
IOBYLOUUUJPZEO-UHFFFAOYSA-N
Canonic Smiles
N#Cc1ccc(cc1[N+](=O)[O-])Br
Isomeric Smiles
C(#N)c1c(cc(cc1)Br)[N+](=O)[O-]
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.5380788
LogD (pH = 7.4)
2.5380788
Log P
2.5380788
Molar Refractivity
45.7229
Polarizability
17.065891
Polar Surface Area
66.93
Rotatable Bonds
1
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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