Molecule

ID:69917

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₃
Molecular Mass
244.04214
Exact Mass
242.95310506
Charge
0
InChI
InChI=1S/C8H6BrNO3/c9-5-8(11)6-3-1-2-4-7(6)10(12)13/h1-4H,5H2
InChIKey
SGXUUCSRVVSMGK-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccccc1[N+](=O)[O-]
Isomeric Smiles
C(=O)(CBr)c1c(cccc1)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.132134
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
2.1937165
LogD (pH = 7.4)
2.1937165
Log P
2.1937165
Molar Refractivity
50.518
Polarizability
18.872145
Polar Surface Area
60.21
Rotatable Bonds
3
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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