Molecule

ID:63512

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₃
Molecular Mass
232.03144
Exact Mass
230.95310506
Charge
0
InChI
InChI=1S/C7H6BrNO3/c1-9-3-4(8)2-5(6(9)10)7(11)12/h2-3H,1H3,(H,11,12)
InChIKey
RKLHARUABHWIDP-UHFFFAOYSA-N
Canonic Smiles
Brc1cn(C)c(=O)c(c1)C(=O)O
Isomeric Smiles
c1(Br)cc(C(=O)O)c(=O)n(C)c1
Calculated Properties
JChem
Acid pKa
2.9531126
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
-2.0040276
LogD (pH = 7.4)
-2.9788141
Log P
0.50108546
Molar Refractivity
46.5505
Polarizability
17.196222
Polar Surface Area
57.61
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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