Molecule

ID:112192

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c8-6-4(10)1-3(7(9)12)2-5(6)11/h1-2,10-11H,(H2,9,12)
InChIKey
GCNIEGHLVCGBRA-UHFFFAOYSA-N
Canonic Smiles
NC(=O)c1cc(O)c(c(c1)O)Br
Isomeric Smiles
NC(=O)c1cc(O)c(Br)c(O)c1
Calculated Properties
JChem
Acid pKa
7.219264
H Acceptors
3
H Donor
3
LogD (pH = 5.5)
0.9773559
LogD (pH = 7.4)
0.5767522
Log P
0.9855081
Molar Refractivity
46.721
Polarizability
17.478983
Polar Surface Area
83.55
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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