Molecule

ID:65805

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c8-6-2-1-3-7(9(11)12)5(6)4-10/h1-3,10H,4H2
InChIKey
QLLXWADSIGOEQZ-UHFFFAOYSA-N
Canonic Smiles
OCc1c(Br)cccc1[N+](=O)[O-]
Isomeric Smiles
c1ccc(c(c1Br)CO)[N+](=O)[O-]
Calculated Properties
JChem
Acid pKa
14.039501
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
1.9146329
LogD (pH = 7.4)
1.9146328
Log P
1.9146329
Molar Refractivity
46.8172
Polarizability
17.700447
Polar Surface Area
63.37
Rotatable Bonds
2
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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