Molecule

ID:90185

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2
InChIKey
BAAUCXCLMDAZEL-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1ccc(c(c1)N)Br
Isomeric Smiles
Nc1c(ccc(c1)[N+](=O)[O-])Br
Calculated Properties
JChem
Acid pKa
18.628975
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8530507
LogD (pH = 7.4)
1.8530566
Log P
1.8530567
Molar Refractivity
44.7017
Polarizability
16.3738
Polar Surface Area
69.16
Rotatable Bonds
1
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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