Molecule

ID:43635

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-7-2-1-6-3-8(5-12)11-9(6)4-7/h1-4,11-12H,5H2
InChIKey
CNSVVCNALIWZAK-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c([nH]1)cc(cc2)Br
Isomeric Smiles
[nH]1c2c(cc1CO)ccc(c2)Br
Calculated Properties
JChem
Acid pKa
14.565607
H Acceptors
1
H Donor
2
LogD (pH = 5.5)
1.9934118
LogD (pH = 7.4)
1.9934118
Log P
1.9934118
Molar Refractivity
51.4607
Polarizability
20.696712
Polar Surface Area
36.02
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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