Molecule

ID:32486

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c1-11-7-2-5(8)3-9-6(7)4-10/h2-4H,1H3
InChIKey
WJFAWSUSKWTMSS-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)cnc1C=O
Isomeric Smiles
c1(cnc(c(c1)OC)C=O)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.753616
LogD (pH = 7.4)
1.7536992
Log P
1.7537003
Molar Refractivity
44.1859
Polarizability
16.83239
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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