Molecule

ID:40164

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-3-1-7(2-4-8)9-5-11-6-12-9/h1-6H
InChIKey
FEBCQOHEPVLTLY-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc(cc1)c1ocnc1
Isomeric Smiles
n1coc(c1)c1ccc(cc1)Br
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.25111
LogD (pH = 7.4)
2.2511163
Log P
2.2511163
Molar Refractivity
49.4039
Polarizability
19.990988
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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