Molecule

ID:76897

General Information
Structure
MolImage
Molecular Formula
C₁₀H₉BrN₂
Molecular Mass
237.09586
Exact Mass
235.9949103
Charge
0
InChI
InChI=1S/C10H9BrN2/c11-9-4-3-5-10(8-9)13-7-2-1-6-12-13/h1-8,12H
InChIKey
KARBMIWLGXWJGW-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)n1cccc[nH]1
Isomeric Smiles
n1(c2cccc(c2)Br)cccc[nH]1
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
-0.2740512
LogD (pH = 7.4)
0.59260833
Log P
2.833989
Molar Refractivity
79.2475
Polarizability
21.485777
Polar Surface Area
15.27
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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