Molecule

ID:71271

General Information
Structure
Molecular Formula
C₇H₈BrNO
Molecular Mass
202.04852
Exact Mass
200.97892588
Charge
0
InChI
InChI=1S/C7H8BrNO/c1-2-10-7-6(8)4-3-5-9-7/h3-5H,2H2,1H3
InChIKey
KLQBFCAXXZMOLZ-UHFFFAOYSA-N
Canonic Smiles
CCOc1ncccc1Br
Isomeric Smiles
c1cnc(c(c1)Br)OCC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.3178916
LogD (pH = 7.4)
2.31792
Log P
2.3179202
Molar Refractivity
43.0492
Polarizability
16.6635
Polar Surface Area
22.12
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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