Molecule

ID:16272

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-4H,1H3
InChIKey
VRNOWEKCASDTFG-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(cc1C=O)Br
Isomeric Smiles
c1(cnc(c(c1)C=O)OC)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6736127
LogD (pH = 7.4)
1.6736146
Log P
1.6736146
Molar Refractivity
44.8846
Polarizability
16.830885
Polar Surface Area
39.19
Rotatable Bonds
2
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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