Molecule

ID:87990

General Information
Structure
MolImage
Molecular Formula
C₉H₇BrN₂O
Molecular Mass
239.06868
Exact Mass
237.97417485
Charge
0
InChI
InChI=1S/C9H7BrN2O/c1-6-11-9(12-13-6)7-4-2-3-5-8(7)10/h2-5H,1H3
InChIKey
WLLDZYVHNSXWSY-UHFFFAOYSA-N
Canonic Smiles
Cc1onc(n1)c1ccccc1Br
Isomeric Smiles
n1c(c2ccccc2Br)nc(o1)C
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
3.1287248
LogD (pH = 7.4)
3.128725
Log P
3.128725
Molar Refractivity
64.1487
Polarizability
20.310652
Polar Surface Area
38.92
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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