Molecule

ID:34208

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-7-1-2-9-6(3-7)4-8(5-12)11-9/h1-4,11-12H,5H2
InChIKey
ZIUDOZPLPNFTMR-UHFFFAOYSA-N
Canonic Smiles
OCc1cc2c([nH]1)ccc(c2)Br
Isomeric Smiles
[nH]1c(cc2c1ccc(c2)Br)CO
Calculated Properties
JChem
Acid pKa
14.609585
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
20.696463
Polar Surface Area
36.02
Rotatable Bonds
1
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
References
Bioactivity
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