Molecule

ID:65166

General Information
Structure
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-12-8(5-13)6-3-2-4-7(10)9(6)11-12/h2-5H,1H3
InChIKey
NSLRTSWDWSKOIE-UHFFFAOYSA-N
Canonic Smiles
Cn1nc2c(c1C=O)cccc2Br
Isomeric Smiles
c1cc(c2c(c1)c(n(n2)C)C=O)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.1776884
LogD (pH = 7.4)
2.177689
Log P
2.177689
Molar Refractivity
65.1239
Polarizability
21.086018
Polar Surface Area
34.89
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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