Molecule

ID:20580

General Information
Structure
MolImage
Molecular Formula
C₈H₁₀BrNO
Molecular Mass
216.0751
Exact Mass
214.99457595
Charge
0
InChI
InChI=1S/C8H10BrNO/c1-2-11-8-4-3-6(9)5-7(8)10/h3-5H,2,10H2,1H3
InChIKey
VVSSUPLMPJIGNN-UHFFFAOYSA-N
Canonic Smiles
CCOc1ccc(cc1N)Br
Isomeric Smiles
c1(cc(ccc1OCC)Br)N
Calculated Properties
JChem
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.1070106
LogD (pH = 7.4)
2.1121433
Log P
2.112209
Molar Refractivity
49.593
Polarizability
18.637762
Polar Surface Area
35.25
Rotatable Bonds
2
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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