Molecule

ID:52797

General Information
Structure
MolImage
Molecular Formula
C₁₁H₈BrNO₂
Molecular Mass
266.09072
Exact Mass
264.9738405
Charge
0
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)8-4-5-9(12)10-7(8)3-2-6-13-10/h2-6H,1H3
InChIKey
CSGDGTYOZTXOBR-UHFFFAOYSA-N
Canonic Smiles
COC(=O)c1ccc(c2c1cccn2)Br
Isomeric Smiles
c1cc(c2c(c1C(=O)OC)cccn2)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.9029734
LogD (pH = 7.4)
2.9031281
Log P
2.90313
Molar Refractivity
59.6274
Polarizability
24.115582
Polar Surface Area
39.19
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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