Molecule

ID:67125

General Information
Structure
MolImage
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-7)3-4-11-9(8)12/h1-5H,(H,11,12)
InChIKey
ZDYXSEQHOVSTPA-UHFFFAOYSA-N
Canonic Smiles
Brc1ccc2c(c1)cc[nH]c2=O
Isomeric Smiles
c1(=O)[nH]ccc2cc(ccc12)Br
Calculated Properties
JChem
Acid pKa
12.768487
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.0929823
LogD (pH = 7.4)
2.0929806
Log P
2.0929823
Molar Refractivity
51.0586
Polarizability
18.775684
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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