Molecule

ID:53715

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO
Molecular Mass
212.04334
Exact Mass
210.96327582
Charge
0
InChI
InChI=1S/C8H6BrNO/c9-6-2-1-3-7-5(6)4-8(11)10-7/h1-3H,4H2,(H,10,11)
InChIKey
XQQPPAZTHUEMPF-UHFFFAOYSA-N
Canonic Smiles
O=C1Nc2c(C1)c(Br)ccc2
Isomeric Smiles
N1C(=O)Cc2c1cccc2Br
Calculated Properties
JChem
Acid pKa
11.560609
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
1.8408024
LogD (pH = 7.4)
1.8407729
Log P
1.8408028
Molar Refractivity
47.2077
Polarizability
17.341105
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
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Molecule Details
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References
Bioactivity
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