Molecule

ID:88185

General Information
Structure
MolImage
Molecular Formula
C₉H₉BrN₂
Molecular Mass
225.08516
Exact Mass
223.9949103
Charge
0
InChI
InChI=1S/C9H9BrN2/c1-6-9-7(10)4-3-5-8(9)12(2)11-6/h3-5H,1-2H3
InChIKey
UYDBSDZCDWTRGM-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc2c1c(C)nn2C
Isomeric Smiles
n1(c2cccc(c2c(n1)C)Br)C
Calculated Properties
JChem
H Acceptors
1
H Donor
0
LogD (pH = 5.5)
2.3200123
LogD (pH = 7.4)
2.3201053
Log P
2.3201065
Molar Refractivity
63.5034
Polarizability
20.866343
Polar Surface Area
17.82
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
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References
Bioactivity
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