Molecule

ID:42733

General Information
Structure
MolImage
Molecular Formula
C₈H₆BrNO₂
Molecular Mass
228.04274
Exact Mass
226.95819044
Charge
0
InChI
InChI=1S/C8H6BrNO2/c1-11-5-2-6(9)8-7(3-5)10-4-12-8/h2-4H,1H3
InChIKey
UXGJFRVLTQFYMX-UHFFFAOYSA-N
Canonic Smiles
COc1cc(Br)c2c(c1)nco2
Isomeric Smiles
c12c(nco2)cc(cc1Br)OC
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
1.9309435
LogD (pH = 7.4)
1.9309467
Log P
1.9309467
Molar Refractivity
46.8091
Polarizability
19.180176
Polar Surface Area
35.26
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
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References
Bioactivity
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