Molecule

ID:75913

General Information
Structure
MolImage
Molecular Formula
C₁₁H₉BrN₂O
Molecular Mass
265.10596
Exact Mass
263.98982492
Charge
0
InChI
InChI=1S/C11H9BrN2O/c1-8-6-13-7-11(14-8)15-10-4-2-3-9(12)5-10/h2-7H,1H3
InChIKey
BCQSIIIFPGJDPS-UHFFFAOYSA-N
Canonic Smiles
Brc1cccc(c1)Oc1cncc(n1)C
Isomeric Smiles
n1cc(nc(c1)C)Oc1cccc(c1)Br
Calculated Properties
JChem
H Acceptors
2
H Donor
0
LogD (pH = 5.5)
2.5327666
LogD (pH = 7.4)
2.5327685
Log P
2.5327685
Molar Refractivity
60.5128
Polarizability
23.423035
Polar Surface Area
35.01
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
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Molecular Spectra
Molecule Details
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References
Bioactivity
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