Molecule

ID:10249

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-2-7(6-8)9-4-5-11-12-9/h1-6H
InChIKey
RVTONCSWDXJDIN-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)c1ccno1
Isomeric Smiles
c1cnoc1c1cccc(c1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.673768
LogD (pH = 7.4)
2.6737702
Log P
2.6737704
Molar Refractivity
50.1365
Polarizability
19.994991
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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