Molecule

ID:50696

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)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey
VIMNAEVMZXIKFL-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)cc(cc2)Br
Isomeric Smiles
N1C(=O)Cc2c1ccc(c2)Br
Calculated Properties
JChem
Acid pKa
11.867293
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8408027
LogD (pH = 7.4)
1.840788
Log P
1.8408028
Molar Refractivity
47.2077
Polarizability
17.340172
Polar Surface Area
29.1
Rotatable Bonds
0
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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