Molecule

ID:67181

General Information
Structure
MolImage
Molecular Formula
C₉H₈BrNO
Molecular Mass
226.06992
Exact Mass
224.97892588
Charge
0
InChI
InChI=1S/C9H8BrNO/c10-6-1-2-8-7(5-6)9(12)3-4-11-8/h1-2,5,11H,3-4H2
InChIKey
WAFBCQPOMZIGTJ-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)C(=O)CCN2
Isomeric Smiles
N1CCC(=O)c2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
11.921229
H Acceptors
2
H Donor
1
LogD (pH = 5.5)
2.360001
LogD (pH = 7.4)
2.3607535
Log P
2.360766
Molar Refractivity
52.4177
Polarizability
19.148235
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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