Molecule

ID:6550

General Information
Structure
MolImage
Molecular Formula
C₆H₇BrN₂O₂
Molecular Mass
219.03598
Exact Mass
217.96908947
Charge
0
InChI
InChI=1S/C6H7BrN2O2/c1-10-5-4(7)3-8-6(9-5)11-2/h3H,1-2H3
InChIKey
QEZIMQMMEGPYTR-UHFFFAOYSA-N
Canonic Smiles
COc1ncc(c(n1)OC)Br
Isomeric Smiles
Brc1cnc(nc1OC)OC
Calculated Properties
JChem
H Acceptors
4
H Donor
0
LogD (pH = 5.5)
1.7763507
LogD (pH = 7.4)
1.7763886
Log P
1.7763891
Molar Refractivity
43.531
Polarizability
16.659643
Polar Surface Area
44.24
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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