Molecule

ID:67413

General Information
Structure
Molecular Formula
C₇H₆BrNO
Molecular Mass
200.03264
Exact Mass
198.96327582
Charge
0
InChI
InChI=1S/C7H6BrNO/c1-5(10)6-2-7(8)4-9-3-6/h2-4H,1H3
InChIKey
LDBPZEQZCOUYFT-UHFFFAOYSA-N
Canonic Smiles
CC(=O)c1cc(Br)cnc1
Isomeric Smiles
c1c(cc(cn1)Br)C(=O)C
Calculated Properties
JChem
Acid pKa
15.433396
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.0817958
LogD (pH = 7.4)
1.0819713
Log P
1.0819736
Molar Refractivity
41.9267
Polarizability
16.056839
Polar Surface Area
29.96
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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