Molecule

ID:64803

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-5,8H,6H2
InChIKey
LNXKJBBQEFYTQV-UHFFFAOYSA-N
Canonic Smiles
BrC1=NOC(C1)c1ccccc1
Isomeric Smiles
C1(=NOC(C1)c1ccccc1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5700502
LogD (pH = 7.4)
2.570059
Log P
2.570059
Molar Refractivity
49.8282
Polarizability
19.287598
Polar Surface Area
21.59
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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