Molecule

ID:83645

General Information
Structure
MolImage
Molecular Formula
C₇H₇Br₂NO
Molecular Mass
280.94458
Exact Mass
278.88943785
Charge
0
InChI
InChI=1S/C7H6BrNO.BrH/c1-5(10)6-2-3-9-7(8)4-6;/h2-4H,1H3;1H
InChIKey
RWYPZDWIYFUQKL-UHFFFAOYSA-N
Canonic Smiles
Brc1nccc(c1)C(=O)C.Br
Isomeric Smiles
n1c(cc(cc1)C(=O)C)Br.Br
Calculated Properties
JChem
Acid pKa
15.682527
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.2874951
LogD (pH = 7.4)
1.2874955
Log P
1.2874955
Molar Refractivity
42.7689
Polarizability
16.104803
Polar Surface Area
29.96
Rotatable Bonds
1
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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