Molecule

ID:69044

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-4-2-6(7(10)11)9-3-5(4)8/h2-3H,1H3,(H,10,11)
InChIKey
RMSVDYVOLGRLNJ-UHFFFAOYSA-N
Canonic Smiles
OC(=O)c1ncc(c(c1)C)Br
Isomeric Smiles
c1(cc(c(cn1)Br)C)C(=O)O
Calculated Properties
JChem
Acid pKa
0.950384
H Acceptors
3
H Donor
1
LogD (pH = 5.5)
0.25137407
LogD (pH = 7.4)
-1.2120559
Log P
1.066312
Molar Refractivity
43.4493
Polarizability
16.548418
Polar Surface Area
50.19
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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