Molecule

ID:51541

General Information
Structure
MolImage
Molecular Formula
C₇H₆BrNO₂
Molecular Mass
216.03204
Exact Mass
214.95819044
Charge
0
InChI
InChI=1S/C7H6BrNO2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2H2
InChIKey
PMNCDNRJLYPTDB-UHFFFAOYSA-N
Canonic Smiles
Brc1cc2OCCOc2nc1
Isomeric Smiles
c1(cnc2c(c1)OCCO2)Br
Calculated Properties
JChem
H Acceptors
3
H Donor
0
LogD (pH = 5.5)
1.6319046
LogD (pH = 7.4)
1.6319159
Log P
1.631916
Molar Refractivity
42.7948
Polarizability
16.738008
Polar Surface Area
31.35
Rotatable Bonds
0
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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