Molecule

ID:75974

General Information
Structure
Molecular Formula
C₉H₆BrNO
Molecular Mass
224.05404
Exact Mass
222.96327582
Charge
0
InChI
InChI=1S/C9H6BrNO/c10-7-1-2-8-6(5-12)4-11-9(8)3-7/h1-5,11H
InChIKey
WCCLQCBKBPTODV-UHFFFAOYSA-N
Canonic Smiles
O=Cc1c[nH]c2c1ccc(c2)Br
Isomeric Smiles
[nH]1c2c(ccc(c2)Br)c(c1)C=O
Calculated Properties
JChem
Acid pKa
13.270249
H Acceptors
1
H Donor
1
LogD (pH = 5.5)
2.5532627
LogD (pH = 7.4)
2.5532622
Log P
2.5532627
Molar Refractivity
51.3513
Polarizability
20.151947
Polar Surface Area
32.86
Rotatable Bonds
1
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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