Molecule

ID:91354

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-8-4-2-1-3-7(8)9(12)5-6-11/h1-4H,5H2
InChIKey
KETIGQNBJUHYCA-UHFFFAOYSA-N
Canonic Smiles
N#CCC(=O)c1ccccc1Br
Isomeric Smiles
Brc1c(cccc1)C(=O)CC#N
Calculated Properties
JChem
Acid pKa
8.342431
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2492
LogD (pH = 7.4)
2.2029176
Log P
2.2498233
Molar Refractivity
49.407
Polarizability
18.598461
Polar Surface Area
40.86
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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