Molecule

ID:67646

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-7-2-3-8-6(5-7)1-4-9(12)11-8/h2-3,5H,1,4H2,(H,11,12)
InChIKey
MQWZSSIUHXNNTM-UHFFFAOYSA-N
Canonic Smiles
O=C1CCc2c(N1)ccc(c2)Br
Isomeric Smiles
N1C(=O)CCc2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
13.822078
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.2853715
LogD (pH = 7.4)
2.2853713
Log P
2.2853715
Molar Refractivity
51.8087
Polarizability
19.149597
Polar Surface Area
29.1
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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