Molecule

ID:68060

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c9-6-1-2-7-5(3-6)4-10-8(7)11/h1-3H,4H2,(H,10,11)
InChIKey
WJNKJYJCWXMBNV-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CNC2=O
Isomeric Smiles
C1(=O)NCc2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
13.788608
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.5675421
LogD (pH = 7.4)
1.567542
Log P
1.5675421
Molar Refractivity
46.2105
Polarizability
17.15419
Polar Surface Area
29.1
Rotatable Bonds
0
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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