Molecule

ID:87751

General Information
Structure
MolImage
Molecular Formula
C₆H₅BrN₂O₃
Molecular Mass
233.0195
Exact Mass
231.94835403
Charge
0
InChI
InChI=1S/C6H5BrN2O3/c1-3-4(7)2-8-6(10)5(3)9(11)12/h2H,1H3,(H,8,10)
InChIKey
QXPNHVCGSASGIX-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1c(O)ncc(c1C)Br
Isomeric Smiles
n1c(c(c(c(c1)Br)C)[N+](=O)[O-])O
Calculated Properties
JChem
Acid pKa
8.066535
H Acceptors
4
H Donor
1
LogD (pH = 5.5)
2.267468
LogD (pH = 7.4)
2.185523
Log P
2.2686238
Molar Refractivity
46.1842
Polarizability
16.871216
Polar Surface Area
78.94
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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