Molecule

ID:37029

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c1-11-8-3-2-7(10)4-6(8)5-9(11)12/h2-4H,5H2,1H3
InChIKey
WARSUKBSFLACOI-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)CC(=O)N2C
Isomeric Smiles
c1(ccc2c(c1)CC(=O)N2C)Br
Calculated Properties
JChem
Acid pKa
11.8041525
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
1.7048687
LogD (pH = 7.4)
1.7048517
Log P
1.7048689
Molar Refractivity
50.3236
Polarizability
19.147825
Polar Surface Area
20.31
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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