Molecule

ID:68773

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₂
Molecular Mass
217.0201
Exact Mass
215.95343941
Charge
0
InChI
InChI=1S/C6H5BrN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
InChIKey
RLAIFIDRVAAEBW-UHFFFAOYSA-N
Canonic Smiles
Nc1ccc(c(c1)Br)[N+](=O)[O-]
Isomeric Smiles
Nc1cc(c(cc1)[N+](=O)[O-])Br
Calculated Properties
JChem
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.8530481
LogD (pH = 7.4)
1.8530566
Log P
1.8530567
Molar Refractivity
44.7017
Polarizability
16.3752
Polar Surface Area
69.16
Rotatable Bonds
1
Lipinski's Rule of Five
true
Acid pKa
19.530922
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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