Molecule

ID:76410

General Information
Structure
MolImage
Molecular Formula
C₇H₇Br₂NO
Molecular Mass
280.94458
Exact Mass
278.88943785
Charge
0
InChI
InChI=1S/C7H6BrNO.BrH/c8-5-7(10)6-3-1-2-4-9-6;/h1-4H,5H2;1H
InChIKey
BYKVUGZUYJUSKD-UHFFFAOYSA-N
Canonic Smiles
BrCC(=O)c1ccccn1.Br
Isomeric Smiles
n1c(cccc1)C(=O)CBr.Br
Calculated Properties
JChem
Acid pKa
14.392938
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.4214048
LogD (pH = 7.4)
1.4219038
Log P
1.4219103
Molar Refractivity
41.6686
Polarizability
15.971244
Polar Surface Area
29.96
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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