Molecule

ID:6953

General Information
Structure
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c1-12-9-3-2-7(4-5-11)6-8(9)10/h2-3,6H,4H2,1H3
InChIKey
OBJKHHRZMIIEOK-UHFFFAOYSA-N
Canonic Smiles
N#CCc1ccc(c(c1)Br)OC
Isomeric Smiles
c1cc(cc(c1OC)Br)CC#N
Calculated Properties
JChem
Acid pKa
13.788137
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.2800243
LogD (pH = 7.4)
2.280024
Log P
2.2800243
Molar Refractivity
50.4309
Polarizability
19.201393
Polar Surface Area
33.02
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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