Molecule

ID:88757

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-2-1-6-4-9(12)11-5-7(6)3-8/h1-5H,(H,11,12)
InChIKey
BRRWUDMFAZPPKR-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cnc(c2)O
Isomeric Smiles
n1cc2cc(ccc2cc1O)Br
Calculated Properties
JChem
Acid pKa
11.561091
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.8046436
LogD (pH = 7.4)
2.8046646
Log P
2.804695
Molar Refractivity
50.2685
Polarizability
20.25459
Polar Surface Area
33.12
Rotatable Bonds
0
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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