Molecule

ID:68550

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-9-11-6-8(12-9)7-4-2-1-3-5-7/h1-6H
InChIKey
KJUQKWSZCIOQKY-UHFFFAOYSA-N
Canonic Smiles
Brc1ncc(o1)c1ccccc1
Isomeric Smiles
o1c(ncc1c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.5464308
LogD (pH = 7.4)
2.5464308
Log P
2.5464308
Molar Refractivity
49.4059
Polarizability
20.120699
Polar Surface Area
26.03
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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